Molecule ID: 53472153

IUPAC Name: 3-[(3-chlorophenoxy)methyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

Description: The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.

SMILES: Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1

SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1]

InChI: InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)

Molecular Properties:
- Polar Surface Area: 88.1 Ų
- LogP: 2.3