chempirical

Bafetinib

C30H31F3N8OCAS 859212-16-1576.63 g/mol

Open in Covalent MOL file
NHONNFFFHNNNNN
Alkyl halideSecondary amineTertiary amine

Properties

Molecular formula
C30H31F3N8O
Molar mass
576.63 g/mol
Exact mass
576.2573 Da
logP
5.78Crippen estimate
Polar surface area
102.7 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

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
859212-16-1
SMILES
Cc1ccc(N=C(O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
InChI
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

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Names and synonyms

4 names
  • Benzamide, N-[3-([4,5′-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)-
  • N-[3-([4,5′-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide
  • NS 187
  • INNO 406

Work with Bafetinib

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

Nilotinib641571-10-046 % similar Radotinib926037-48-143 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-038 % similar Imatinib152459-95-537 % similar N-Desmethyl imatinib404844-02-636 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-935 % similar Imatinib mesylate220127-57-135 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-335 % similar

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

Elsewhere

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