CAS 917392-54-2

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917392-54-2

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Also known as: 917392-54-2, Hkx2ywy42y, Dtxsid40589940, Ec 700-542-4, 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester, Methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate

Molecular Formula

C₁₈H₁₆N₄O₂

Molecular Weight

320.3 g/mol

InChI Key

BECBKQYLJDEVDN-UHFFFAOYSA-N

FDA UNII

HKX2YWY42Y

1 2D Structure

CAS 917392-54-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

2.1.2 InChI

InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)

2.1.3 InChI Key

BECBKQYLJDEVDN-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

HKX2YWY42Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 917392-54-2

2. Hkx2ywy42y

3. Dtxsid40589940

4. Ec 700-542-4

5. 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic Acid Methyl Ester

6. Methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate

7. Nilotinib Hydrochloride Monohydrate Impurity G [ep Impurity]

8. Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

9. Nilotinib Hydrochloride Monohydrate Impurity G (ep Impurity)

10. Refchem:816526

11. Dtxcid50540704

12. 700-542-4

13. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid Methyl Ester

14. Mfcd16619370

15. Methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

16. Methyl4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

17. Methyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid Ester; Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, Methyl Ester; Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate; Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate; Nilotinib Methyl Ester

18. Nilotinib Impurity 44

19. Unii-hkx2ywy42y

20. Schembl534524

21. Becbkqyljdevdn-uhfffaoysa-n

22. Methyl 4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}benzoate

23. Akos015917907

24. Fm151656

25. Db-079163

26. Cs-0321831

27. Ns00008500

28. 392m542

29. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoicacid Methylester

2.4 Create Date

2007-11-14

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆N₄O₂
Molecular Weight	320.3 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	77
Heavy Atom Count	24
Formal Charge	0
Complexity	420
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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