Molecule ID: 86583347

IUPAC Name: 2-methyl-2-[4-(3-methyl-2-oxo-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

Description: The molecule is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas.

SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncnc4)ccc3ncc21

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

InChI: InChI=1S/C25H20N6O/c1-25(2,14-26)18-5-7-19(8-6-18)31-23-20-10-16(17-11-27-15-28-12-17)4-9-21(20)29-13-22(23)30(3)24(31)32/h4-13,15H,1-3H3

Molecular Properties:
- Polar Surface Area: 86.0 Ų
- LogP: 3.2