6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrate dihydrochloride

• ChemBase ID: 154693
• Molecular Formular: C26H31Cl4N5O3
• Molecular Mass: 603.36804
• Monoisotopic Mass: 601.1181006
• SMILES: CCN(CC)CCOc1ccc(cc1)Nc1ncc2cc(c(=O)n(c2n1)C)c1c(cccc1Cl)Cl.O.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC.O.Cl.Cl
• InChI: InChI=1S/C26H27Cl2N5O2.2ClH.H2O/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28;;;/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31);2*1H;1H2
• InChIKey: FHIIMEXCWLFXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one hydrate dihydrochloride
• IUPAC Traditional name: 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7-one hydrate dihydrochloride
• Synonyms: 6-(2,6-Dichlorophenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methyl-pyrido[2,3-d]pyrimidin-7(8H)-one dihydrochloride hydrate; PD-166285 hydrate

Database IDs

• MDL Number: MFCD17215957
• PubChem SID: 162248831
• PubChem CID: 71311941

CALCULATED PROPERTIES

• Acid pKa: 13.737767
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3556674
• LogD (pH = 7.4): 3.742206
• Log P: 5.7016335
• Molar Refractivity: 141.8463 cm^3
• Polarizability: 53.61051 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL; H2O: ≥5 mg/mL
• Apperance: yellow powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H27Cl2N5O2·2HCl

DETAILS

Sigma Aldrich - PZ0116

Biochem/physiol Actions
PD-166285 hydrate is a broad spectrum protein tyrosine kinase inhibitor; Src and FGFR kinase inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.