6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 154899
• Molecular Formular: C21H15Cl2FN4O
• Molecular Mass: 429.2744032
• Monoisotopic Mass: 428.0606947
• SMILES: Cc1cc(ccc1F)Nc1ncc2cc(c(=O)n(c2n1)C)c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(c(c1)C)F)Cl
• InChI: InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)
• InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
• Synonyms: 6-(2,6-Dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7(8H)-one; PF-1515965; PD-180970

Database IDs

• CAS Number: 287204-45-9
• MDL Number: MFCD10565929
• PubChem SID: 162249037
• PubChem CID: 5311104

CALCULATED PROPERTIES

• Acid pKa: 13.449016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7831244
• LogD (pH = 7.4): 5.783167
• Log P: 5.783168
• Molar Refractivity: 113.1244 cm^3
• Polarizability: 41.835163 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: yellow

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H15Cl2FN4O

DETAILS

Sigma Aldrich - PZ0142

Biochem/physiol Actions
PD-180970 is a potent inhibitor of the p210 Bcr-Abl tyrosine kinase.