Molecule ID: 160355

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

Description: The molecule is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.

SMILES: CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH]1

SELFIES: [C][C][C@H1][Branch1][Ring1][C][O][N][=C][N][=C][C][Branch1][O][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2]

InChI: InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

Molecular Properties:
- Polar Surface Area: 87.9 Ų
- LogP: 3.2