Molecule ID: 16220188

IUPAC Name: 6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one

Description: The molecule is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.

SMILES: Cn1c(=O)c(Oc2ccc(F)cc2F)cc2c[nH]c(=NC(CCO)CCO)nc21

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

InChI: InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 2.4