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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

641569-94-0
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 Weight 306.32 g/mol
Molecular Formula C17H14N4O2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area88
Heavy Atom Count23
Formal Charge0
Complexity406
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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