Imatinib mesylate

C₃₀H₃₅N₇O₄SCAS 220127-57-1589.72 g/mol

Open in Covalent MOL file

Amide Secondary amine Sulfonic acid Tertiary amine

Properties

Molecular formula: C₃₀H₃₅N₇O₄S
Molar mass: 589.72 g/mol
Exact mass: 589.2471 Da
Melting point: 146–148 °C
logP: 4.09Crippen estimate
Polar surface area: 140.7 Å²
H-bond donors / acceptors: 3 / 9
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowed82.9% of notifiers
H351 Suspected of causing cancer17.9% of notifiers
H360 May damage fertility or the unborn child13.7% of notifiers

Aggregated from 117 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

220127-57-1

SMILES

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

InChIKey

YLMAHDNUQAMNNX-UHFFFAOYSA-N

InChI

InChI=1S/C29H31N7O.CH4O3S/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;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)

Weigh it out

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

Names and synonyms

11 names

Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, methanesulfonate (1:1)
Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-, monomethanesulfonate
Imatinib mesilate
CGP 57148B
STI 571
Glivec
Gleevac
Gleevec
1-Methyl-4-(4-((4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)carbamoyl)benzyl)piperazine methanesulfonate
Mitinab
ST 571

Work with Imatinib mesylate

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.

Methanesulfonic acid75-75-2Free acid Imatinib152459-95-5Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Phentolamine methanesulfonate65-28-1Salt Nafamostat mesylate82956-11-4Salt

Similar compounds

N-Desmethyl imatinib404844-02-674 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-969 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-766 % similar Masitinib790299-79-555 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-051 % similar Jnk-in-81410880-22-649 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-348 % similar N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide581076-65-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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