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Also known as: 853029-57-9, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione, 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione, 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione
Molecular Formula
C20H17BrN6O2
Molecular Weight
453.3  g/mol
InChI Key
RCZJXCXNYGHNSR-UHFFFAOYSA-N

CAS 853029-57-9
1 2D Structure

CAS 853029-57-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
2.1.2 InChI
InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
2.1.3 InChI Key
RCZJXCXNYGHNSR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 853029-57-9

2. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

3. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

4. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dione

5. 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

6. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-1h-purine-2,6-dione

7. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione

8. 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1h-purine-2,6-dion

9. Schembl3919837

10. Dtxsid00647176

11. Bcp11833

12. Cs-m2881

13. Mfcd18642578

14. Zinc72190311

15. Akos016004953

16. Kg-0209

17. Ac-23922

18. Da-19419

19. Am20090703

20. Ft-0699074

21. A26902

22. F19248

23. J-519398

24. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo Xanthine

25. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

26. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromo-xanthine

27. 1-[(4-methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butin-1-yl)-8-bromoxanthine

28. 1h-purine-2,6-dione, 8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-

29. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquin-azolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

30. 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1h-purine-2,6-dione

31. 8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1h-purine-2,6(3h,7h)-dione

32. 8-bromo-7-(but-2-ynyl)-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

2.3 Create Date
2008-03-17
3 Chemical and Physical Properties
Molecular Weight 453.3 g/mol
Molecular Formula C20H17BrN6O2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass452.05964 g/mol
Monoisotopic Mass452.05964 g/mol
Topological Polar Surface Area84.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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SUPPLIERS

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01

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COMPAMED
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8-Bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-m...

CAS Number : 853029-57-9

End Use API :

About the Company : Anvitha Life Care Private Limited, founded in 2016 by Dr. T. Prakasam and a team of experienced scientists and technocrats with over 80 years of combined expertise, is located on a 17,6...

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Bakul Group

India
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8-Bromo-7-(2-butynyl)-1-[(4-methylquinazolin-2yl)m...

CAS Number : 853029-57-9

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About the Company : The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufacture of high-quality Active Pharmaceutical Ingredients (APIs), Intermediates, and S...

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03

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8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazol...

CAS Number : 853029-57-9

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About the Company : Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceutical is engaged in the manufacturing and sales of high quality APIs and Intermed...

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04

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8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinaz...

CAS Number : 853029-57-9

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About the Company : CTX is one of the youngest and fastest-growing Indian API and Intermediate manufacturing companies doing business in over 70 countries. In these five years, all my thoughts and actions ...

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05

Fenvitta

India
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8-Bromo-7-(2-butyl-1-yl)-3.7-dihydro-3-methyl-1-l(...

CAS Number : 853029-57-9

End Use API :

About the Company : Fenvitta is committed to manufacturing high-quality Active Pharmaceutical Ingredients (APIs) that form the foundation of safe and innovative healthcare solutions. Established in 2024 by...

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06

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8-Bromo-7-but-2-ynyl-3-methyl1-(4-methyl-quinazoli...

CAS Number : 853029-57-9

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About the Company : Loxim Industries, founded in Ahmedabad in 1977 by Jay Patel, is a globally recognized manufacturer and supplier of specialty chemicals. With state-of-the-art production facilities and a...

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07

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8-bromo-7-(2butyne)-3-methyl-1-((4 methylquinazoli...

CAS Number : 853029-57-9

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About the Company : Mangalmurti Bio-Chem Private Limited was established in 2010, initially focusing on the production of NPK fertilizer blends with a daily capacity of 200 tons. The company successfully s...

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08

Mehta API

India
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1-{(4-methyl-quianazolin-2yl)methyl}-3-methyl-7- (...

CAS Number : 853029-57-9

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About the Company : Mehta API Pvt Ltd engaged in manufacturing and marketing of APIs & Advance Drug Intermediates.... Globally. Mehta Api has been inordinately proud of its achievements since its inception...

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1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-...

CAS Number : 853029-57-9

End Use API :

About the Company : Morepen Laboratories Ltd.’ is 31 years old company. Went to public in 1993. Manufacturer and Exporter of complex and high margins molecules (APIs/Intermediates) for regulated markets ...

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Pluviaendo

Turkey
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1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-...

CAS Number : 853029-57-9

End Use API :

About the Company : Pluvia Consumer Health is a multinational pharmaceutical company with its head office in Turkey/Istanbul & with unique molecules & know-how. Our portfolio contains several specific APIs...

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