N-[(7Z)-6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-ylidene]acetamide

• ChemBase ID: 167142
• Molecular Formular: C17H14Cl2N4OS
• Molecular Mass: 393.29026
• Monoisotopic Mass: 392.02653745
• SMILES: c1(ncc2c(n1)n(/c(=N\C(=O)C)/c(c2)c1c(cccc1Cl)Cl)C)SC
• Canonical SMILES: CSc1ncc2c(n1)n(C)/c(=N\C(=O)C)/c(c2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2N4OS/c1-9(24)21-16-11(14-12(18)5-4-6-13(14)19)7-10-8-20-17(25-3)22-15(10)23(16)2/h4-8H,1-3H3/b21-16-
• InChIKey: AGZYPNVWEUGADC-PGMHBOJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7Z)-6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-ylidene]acetamide
• IUPAC Traditional name: N-[(7Z)-6-(2,6-dichlorophenyl)-8-methyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-7-ylidene]acetamide
• Synonyms: N-[6-(2,6-Dichlorophenyl)-8-methyl-2-(methylthio)pyrido[2,3-d]pyrimidin-7(8H)-ylidene]acetamide

Database IDs

• CAS Number: 185039-37-6
• PubChem SID: 162261275
• PubChem CID: 10596723

CALCULATED PROPERTIES

• Acid pKa: 19.350573
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0217595
• LogD (pH = 7.4): 4.0220323
• Log P: 4.0220356
• Molar Refractivity: 104.6814 cm^3
• Polarizability: 38.995743 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D435780

An intermediate in the preparation of antitumor agents and tyrosine kinase inhibitors

REFERENCES

• Majesky, M., et al.: J. Cell. Biol., 111, 2149 (1990)
• Claesson-Welsh, L., et al.: J. Biol. Chem., 269, 32023 (1990)
• Showalter, H., et al.: Pharmacol. Ther., 76, 55 (1990)
• Klutchko, S., et al.: J. Med. Chem., 41, 3276 (1990)