Molecule ID: 421610

IUPAC Name: 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline

Description: The molecule is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal.

SMILES: CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1

SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3

Molecular Properties:
- Polar Surface Area: 25.8 Ų
- LogP: 4.2