chempirical

Imatinib mesylate

C30H35N7O4SCAS 220127-57-1589.72 g/mol

Open in Covalent MOL file
SOOOHNHONNNHNNN
AmideSecondary amineSulfonic acidTertiary 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 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
7

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

Similar compounds

Imatinib152459-95-587 % similar Masitinib790299-79-555 % 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 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-diamine152460-10-144 % similar N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine152460-09-843 % similar Mocetinostat726169-73-942 % similar

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

Elsewhere

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