Nilotinib

C₂₈H₂₂F₃N₇OCAS 641571-10-0529.53 g/mol

Open in Covalent MOL file

Alkyl halide Secondary amine

Properties

Molecular formula: C₂₈H₂₂F₃N₇O
Molar mass: 529.53 g/mol
Exact mass: 529.1838 Da
Melting point: 231–233 °C
pKa: 2.1, 5.4
logP: 6.74Crippen estimate
Polar surface area: 101.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

Hazards

Danger

H361 Suspected of damaging fertility or the unborn child69.2% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child46.2% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure15.4% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure76.9% of notifiers
H400 Very toxic to aquatic life69.2% of notifiers
H410 Very toxic to aquatic life with long lasting effects69.2% of notifiers
H413 May cause long lasting harmful effects to aquatic life23.1% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P318, P319, P391, P405, P501

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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Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Nilotinib hydrochloride monohydrate923288-90-8Salt

Similar compounds

Radotinib926037-48-183 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-053 % similar Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate917392-54-248 % similar Imatinib amine152460-10-148 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-347 % similar Bafetinib859212-16-146 % similar 2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine152460-09-843 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook