Molecule ID: 16722150

IUPAC Name: 4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Description: The molecule is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.

SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SELFIES: [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][C][N][Branch1][Ring2][C][C][N][C][C][Ring1][=Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N]

InChI: InChI=1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 2.6