Molecule ID: 18536633

IUPAC Name: 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine

Description: The molecule is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as a bromodomain-containing protein 4 inhibitor and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, an aryloxypyrimidine and a piperidinylimidazole.

SMILES: Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1

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

InChI: InChI=1S/C26H26FN5O/c1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21/h3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3

Molecular Properties:
- Polar Surface Area: 64.9 Ų
- LogP: 4.4