Molecule ID: 71312006

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

Description: The molecule is a hydrochloride and hydrate of DRF053, an analogue (and more potent version) of roscovitine - it is 2 fold more potent against cyclin dependent kinase 5 (CDK5) and >150 times more potent against CDK1. Formula C23H27N7O.xHCl.yH2O. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a hydrochloride and a hydrate. It contains a (R)-DRF053.

SMILES: CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(Nc2cccc(-c3ccccn3)c2)[nH]1.Cl.O

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].[Cl].[O]

InChI: InChI=1S/C23H27N7O.ClH.H2O/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);1H;1H2/t17-;;/m1../s1

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