6-(2,6-dichlorophenyl)-8-methyl-2-{[4-(morpholin-4-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase ID: 154816
• Molecular Formular: C24H21Cl2N5O2
• Molecular Mass: 482.36184
• Monoisotopic Mass: 481.1072303
• SMILES: Cn1c2c(cc(c1=O)c1c(cccc1Cl)Cl)cnc(n2)Nc1ccc(cc1)N1CCOCC1
• Canonical SMILES: Clc1cccc(c1c1cc2cnc(nc2n(c1=O)C)Nc1ccc(cc1)N1CCOCC1)Cl
• InChI: InChI=1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
• InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dichlorophenyl)-8-methyl-2-{[4-(morpholin-4-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC Traditional name: 6-(2,6-dichlorophenyl)-8-methyl-2-{[4-(morpholin-4-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7-one
• Synonyms: 6-(2,6-Dichlorophenyl)-8-methyl-2-(4-morpholin-4-ylphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one; PD-173952; PD173952; 6-(2,6-Dichlorophenyl)-8-methyl-2-[[4-(4-morpholinyl)phenyl]amino]pyrido[2,3-d]pyrimidin-7(8H)-one; PD-173952

Database IDs

• CAS Number: 305820-75-1
• MDL Number: MFCD16875428
• PubChem SID: 162248954
• PubChem CID: 5328733

CALCULATED PROPERTIES

• Acid pKa: 14.609304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.016291
• LogD (pH = 7.4): 5.0165844
• Log P: 5.0165877
• Molar Refractivity: 131.3699 cm^3
• Polarizability: 48.851788 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: yellow to green powder

Safety Information

• German water hazard class: nwg
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H21Cl2N5O2

DETAILS

Sigma Aldrich - PZ0113

Biochem/physiol Actions
PD173952 is a Src family kinase inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.

Toronto Research Chemicals - P217800

A Bcr-Abl tyrosine kinase inhibitor used in treatment research for chronic myelegenous leukemia (CML).

REFERENCES

• Dorsey, J.F. et al.: Leukemia, 16, 1589 (2002)
• Wisniewski, D. et al.: Canc. Res., 62, 4244 (2002)
• Mizenina, O.A. et al.: Cell Cycle, 3, 796 (2002)