chempirical

Nilotinib

C28H22F3N7OCAS 641571-10-0529.53 g/mol

Open in Covalent MOL file
NHNOHNNNNFFFN
Alkyl halideSecondary amine

Properties

Molecular formula
C28H22F3N7O
Molar mass
529.53 g/mol
Exact mass
529.1838 Da
Melting point
231–233 °C
logP
6.74Crippen estimate
Polar surface area
101.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6

Identifiers

CAS number
641571-10-0
SMILES
Cc1cn(-c2cc(N=C(O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey
HHZIURLSWUIHRB-UHFFFAOYSA-N
InChI
InChI=1S/C28H22F3N7O/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)

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Names and synonyms

6 names
  • Benzamide, 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-
  • 4-Methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide
  • 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-N-[5-(4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
  • AMN 107
  • 4-Methyl-N-[3-(4-methylimidazol-1-yl)-5-trifluoromethylphenyl]-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
  • Tasigna

Work with Nilotinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Radotinib926037-48-183 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-248 % similar 6-Methyl-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine152460-10-148 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-347 % similar Bafetinib859212-16-146 % similar N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine152460-09-843 % similar Imatinib152459-95-540 % similar 5-(4-Methyl-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine641571-11-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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