Molecule ID: 9908783

IUPAC Name: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

Description: The molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.

SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O

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

InChI: InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 2.8