Molecule ID: 78161839

IUPAC Name: 2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

Description: The molecule is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether.

SMILES: CC(C)c1cnn2c(=NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)[nH]c12

SELFIES: [C][C][Branch1][C][C][C][C][=N][N][C][=Branch2][Ring1][C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][N][=C][Branch1][#Branch2][O][C][C][C][C][N][C][Ring1][=Branch1][NH1][C][=Ring2][Ring1][=N][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)

Molecular Properties:
- Polar Surface Area: 94.2 Ų
- LogP: 3.4