Molecule ID: 77232197

IUPAC Name: 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Description: The molecule is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas.

SMILES: OC(=Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2nccc(=Nc3cc(C4CCCC4)[nH]n3)[nH]2)cc1

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

InChI: InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 5.7