Molecule ID: 1401

IUPAC Name: 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

Description: The molecule is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl.

SMILES: CCN(CC)CCCCN=c1ncc2cc(-c3cc(OC)cc(OC)c3)c(N=C(O)NC(C)(C)C)nc2[nH]1

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

InChI: InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 4.5