PD173955

Synonyms :
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Phenylpyridines

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Phenylpyridines

Chemical Name

6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Calculated Property

kind Value Source
logP 5.09 ALOGPS
logS -5.9 ALOGPS
Water Solubility 6.16e-04 g/l ALOGPS
logP 5.76 ChemAxon
IUPAC Name 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one ChemAxon
Traditional IUPAC Name C21H16cl2N4OS ChemAxon
Molecular Weight 443.349 ChemAxon
Monoisotopic Weight 442.042187258 ChemAxon
SMILES CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1 ChemAxon
Molecular Formula C21H16Cl2N4OS ChemAxon
InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26) ChemAxon
InChIKey InChIKey=VAARYSWULJUGST-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 58.12 ChemAxon
Refractivity 120.63 ChemAxon
Polarizability 45.05 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 12.99 ChemAxon
pKa (strongest basic) 1.51 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein kinase transforming protein Abl : in Abelson murine leukemia virus