Bakul Pharma | CAS 668273-75-4 | Related Intermediates | Manufacturers & Suppliers

CAS 668273-75-4

Chemistry, 4 End Use API, 67 Related Intermediates

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Also known as: 668273-75-4, N3w7w93lxj, Carbamic acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester, Tert-butyl n-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate, (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate, Carbamic acid, n-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl ester

Molecular Formula

C₃₀H₃₆N₈O₄

Molecular Weight

572.7 g/mol

InChI Key

PQEIZFATTRGTNW-HXUWFJFHSA-N

FDA UNII

N3W7W93LXJ

1 2D Structure

CAS 668273-75-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

2.1.2 InChI

InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1

2.1.3 InChI Key

PQEIZFATTRGTNW-HXUWFJFHSA-N

2.1.4 Canonical SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

2.1.5 Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

2.2 Other Identifiers

2.2.1 UNII

N3W7W93LXJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 668273-75-4

2. N3w7w93lxj

3. Carbamic Acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz Olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl Ester

4. Tert-butyl N-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

5. (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate

6. Carbamic Acid, N-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl Ester

7. Boc Linagliptin

8. Unii-n3w7w93lxj

9. Schembl639988

10. Dtxsid801099745

11. Zinc114294152

12. Ac-33288

13. 1,1-dimethylethyl N-[(3r)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]carbamate

14. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(r)-tert-butoxycarbonylaminopiperidin-1-yl)xanthine

15. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

16. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₆N₈O₄
Molecular Weight	572.7 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	572.28595166 g/mol
Monoisotopic Mass	572.28595166 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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3-Methyl xanthine

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CAS Number

1076-22-8

End Use API

Linagliptin

About the Company

The Bakul Group of companies headquartered in Mumbai, India are engaged in the development and manufactur...

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 Speciality Chemicals. Since our inception in 1975, we have grown to become world leaders in the area of xanthine chemistry. They specialize in manufacturing APIs such as Linagliptin, Pentoxifylline, Theobromine, Doxofylline, Caffeine, Pamabrom, and others.

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