Molecule ID: 25168304

IUPAC Name: (2R)-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

Description: The molecule is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol.

SMILES: CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(Nc2cccc(-c3ccccn3)c2)[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][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][NH1][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 3.8