Molecule ID: 4592

IUPAC Name: 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol

Description: The molecule is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.

SMILES: Cn1cnc2c(NCc3ccccc3)[nH]c(=NCCO)nc21

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

InChI: InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

Molecular Properties:
- Polar Surface Area: 87.9 Ų
- LogP: 1.5