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2D Structure
Also known as: 923288-95-3, Nilotinib hydrochloride anhydrous, Nilotinib hcl, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide hydrochloride, Nilotinib (hydrochloride), K37n7byx3x
Molecular Formula
C28H23ClF3N7O
Molecular Weight
566.0  g/mol
InChI Key
VTGGYCCJUPYZSX-UHFFFAOYSA-N
FDA UNII
K37N7BYX3X

Nilotinib Hydrochloride Anhydrous is the hydrochloride salt of nilotinib, an orally bioavailable aminopyrimidine-derivative Bcr-Abl tyrosine kinase inhibitor with antineoplastic activity. Designed to overcome imatinib resistance, nilotinib binds to and stabilizes the inactive conformation of the kinase domain of the Abl protein of the Bcr-Abl fusion protein, resulting in the inhibition of the Bcr-Abl-mediated proliferation of Philadelphia chromosome-positive (Ph+) chronic myeloid leukemia (CML) cells. This agent also inhibits the receptor tyrosine kinases platelet-derived growth factor receptor (PDGF-R) and c-kit, a receptor tyrosine kinase mutated and constitutively activated in most gastrointestinal stromal tumors (GISTs). With a binding mode that is energetically more favorable than that of imatinib, nilotinib has been shown to have an approximately 20-fold increased potency in kinase and proliferation assays compared to imatinib.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochloride
2.1.2 InChI
InChI=1S/C28H22F3N7O.ClH/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H
2.1.3 InChI Key
VTGGYCCJUPYZSX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.Cl
2.2 Other Identifiers
2.2.1 UNII
K37N7BYX3X
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-methyl-n-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide

2. Amn 107

3. Amn-107

4. Amn107

5. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride (1:1)

6. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride, Hydrate

7. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride, Hydrate (1:1:2)

8. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride, Hydrate (1:2:2)

9. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride, Hydrate (2:2:3)

10. Nilotinib

11. Nilotinib Dihydrochloride Dihydrate

12. Nilotinib Hydrochloride Anhydrous

13. Nilotinib Hydrochloride Dihydrate

14. Nilotinib Hydrochloride Hydrate

15. Nilotinib Hydrochloride Monohydrate

16. Nilotinib Hydrochloride Sesquihydrate

17. Tasigna

2.3.2 Depositor-Supplied Synonyms

1. 923288-95-3

2. Nilotinib Hydrochloride Anhydrous

3. Nilotinib Hcl

4. 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide Hydrochloride

5. Nilotinib (hydrochloride)

6. K37n7byx3x

7. 4-methyl-n-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrochloride

8. Benzamide, 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)-, Hydrochloride (1:1)

9. Nilotinib (as Hydrochloride)

10. Unii-k37n7byx3x

11. Amn 107 Hydrochloride

12. Amn-107 Hcl

13. Schembl434496

14. Dtxsid60238968

15. Bcp29532

16. Hy-10159b

17. S5205

18. Ccg-270077

19. Nilotinib Hydrochloride [vandf]

20. Bn164657

21. Nilotinib Hydrochloride Monohydrate- Bio-x

22. Cs-0085192

23. Nilotinib Hydrochloride [orange Book]

24. Nilotinib Hydrochloride Anhydrous [who-dd]

25. Q27281888

26. Nilotinib Hcl;amn 107; Amn107; Amn-107; Nilotinib Hydrochloride Anhydrous

27. 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamidehydrochloride

28. 4-methyl-n-(3-(4-methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide Hydrochloride

29. 4-methyl-n-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide Hydrochloride

2.4 Create Date
2007-04-02
3 Chemical and Physical Properties
Molecular Weight 566.0 g/mol
Molecular Formula C28H23ClF3N7O
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass565.1604706 g/mol
Monoisotopic Mass565.1604706 g/mol
Topological Polar Surface Area97.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2