641569-94-0

Chemistry, 2 End Use API, 19 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

Also known as: 641569-94-0, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid, 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid, 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid, Tq9wcs4pf0, Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-

Molecular Formula

C₁₇H₁₄N₄O₂

Molecular Weight

306.32 g/mol

InChI Key

LDLZPHLSVKGFSC-UHFFFAOYSA-N

FDA UNII

TQ9WCS4PF0

1 2D Structure

641569-94-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)

2.1.3 InChI Key

LDLZPHLSVKGFSC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)O)NC2=NC=CC(=N2)C3=CN=CC=C3

2.2 Other Identifiers

2.2.1 UNII

TQ9WCS4PF0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 641569-94-0

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

3. 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic Acid

4. 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic Acid

5. Tq9wcs4pf0

6. Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-

7. 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic Acid

8. Mfcd11521324

9. 4-methyl-3-((4-(3-pyridyl)pyrimidin-2-yl)amino)benzoic Acid

10. 4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]benzoic Acid

11. Benzoic Acid, 4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-

12. 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoic Acid

13. Unii-tq9wcs4pf0

14. Schembl533540

15. Dtxsid90439380

16. Ldlzphlsvkgfsc-uhfffaoysa-n

17. 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoicacid

18. Bcp04528

19. Akos015888621

20. Ac-8510

21. Ps-7101

22. Sb57892

23. A8804

24. Am20090654

25. Cs-0009198

26. Ft-0655847

27. 4-(5-amino-6-hydroxy-2-benzoxazolyl)-benzoicacid

28. Nilotinib Hydrochloride Monohydrate Impurity D [ep]

29. Q-101350

30. 4-methyl-3-(4-(pyridine-3-yl)pyrimidin-2-ylamino)benzoic Acid

31. 4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic Acid

32. 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-benzoic Acid

33. Nilotinib Hydrochloride Monohydrate Impurity D [ep Impurity]

34. 4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzoic Acid;4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic Acid

35. Benzoic Acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-; 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic Acid; Nilotinib Hydrochloride Monohydrate Impurity D; Nilotinib Impurity D

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄N₄O₂
Molecular Weight	306.32 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	88
Heavy Atom Count	23
Formal Charge	0
Complexity	406
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