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编号: 154693
• 分子式: C26H31Cl4N5O3
• 平均质量: 603.36804
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7-one hydrate dihydrochloride
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 13.737767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3556674
• LogD (pH = 7.4): 3.742206
• Log P: 5.7016335
• 摩尔折射率: 141.8463 cm^3
• 极化性: 53.61051 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL; H2O: ≥5 mg/mL
• 外观: yellow powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H413
• GHS警示性声明: P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

产品相关信息

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

详细说明

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.