Molecule ID: 78357808

IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

Description: The molecule is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as an antineoplastic agent and a salt-inducible kinase 2 inhibitor. It is a dimethoxybenzene, an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a secondary amino compound and a member of phenylureas.

SMILES: COc1ccc(N(C(O)=Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1

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

InChI: InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)

Molecular Properties:
- Polar Surface Area: 95.1 Ų
- LogP: 5.3