Nilotinib hydrochloride monohydrate

C₂₈H₂₅ClF₃N₇O₂CAS 923288-90-8584.00 g/mol

Open in Covalent MOL file

Alkyl halide Amide Secondary amine

Properties

Molecular formula: C₂₈H₂₅ClF₃N₇O₂
Molar mass: 584.00 g/mol
Exact mass: 583.1710 Da
logP: 5.95Crippen estimate
Polar surface area: 129.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

923288-90-8

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.O.Cl

InChIKey

YCBPQSYLYYBPDW-UHFFFAOYSA-N

InChI

InChI=1S/C28H22F3N7O.ClH.H2O/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;1H2

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Work with Nilotinib hydrochloride monohydrate

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.

Nilotinib641571-10-0Free base

Similar compounds

Radotinib926037-48-156 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-751 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-049 % similar N-Desmethyl imatinib404844-02-648 % similar Imatinib152459-95-548 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-248 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-346 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-946 % similar

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

Elsewhere

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