Imatinib

C₂₉H₃₁N₇OCAS 152459-95-5493.62 g/mol

Open in Covalent MOL file

Amide Secondary amine Tertiary amine

Properties

Molecular formula: C₂₉H₃₁N₇O
Molar mass: 493.62 g/mol
Exact mass: 493.2590 Da
Melting point: 208–209 °C
logP: 4.59Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 7

Hazards

Danger

H315 Causes skin irritation18.2% of notifiers
H319 Causes serious eye irritation18.2% of notifiers
H341 Suspected of causing genetic defects72.7% of notifiers
H351 Suspected of causing cancer72.7% of notifiers
H360 May damage fertility or the unborn child63.6% of notifiers
H362 May cause harm to breast-fed children72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

152459-95-5

SMILES

Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

InChIKey

KTUFNOKKBVMGRW-UHFFFAOYSA-N

InChI

InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

Weigh it out

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

Names and synonyms

6 names

Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
CGP 57148
4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
Genfatinib
N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide

Work with Imatinib

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.

Imatinib mesylate220127-57-1Salt

Similar compounds

N-Desmethyl imatinib404844-02-685 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-978 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-775 % similar Masitinib790299-79-559 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-056 % similar N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide581076-65-555 % similar Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate917392-54-255 % similar Jnk-in-81410880-22-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook