Molecule ID: 2422

IUPAC Name: 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

Description: The molecule is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.

SMILES: CC(C)n1cnc2c(NCc3ccccc3)[nH]c(=NCCCO)nc21

SELFIES: [C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][=Branch1][=N][C][C][C][O][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)

Molecular Properties:
- Polar Surface Area: 87.9 Ų
- LogP: 3.1