Molecule ID: 24905142

IUPAC Name: 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

Description: The molecule is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic amine.

SMILES: Nc1ncnc2c1c(-c1c[nH]c3nccc-3c1)nn2C1CCCC1

SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][N][Ring1][=C][C][C][C][C][C][Ring1][Branch1]

InChI: InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

Molecular Properties:
- Polar Surface Area: 98.3 Ų
- LogP: 2.1