1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-[2-(2H3)methyl(2H6)propan-2-yl]urea

• ChemBase编号: 176248
• 分子式: C28H41N7O3
• 平均质量: 523.67024
• 单一同位素质量: 523.32708821
• SMILES: n1c(nc2c(c1)cc(c(n2)NC(=O)NC(C)(C)C)c1cc(cc(c1)OC)OC)NCCCCN(CC)CC
• Canonical SMILES: CCN(CCCCNc1ncc2c(n1)nc(c(c2)c1cc(OC)cc(c1)OC)NC(=O)NC(C)(C)C)CC
• InChI: InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
• InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]urea
• IUPAC传统名: 1-(2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)-3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]urea
• 别名: N-[2-[[4-(Diethylamino)butyl]amino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-N'-(1,1-dimethylethyl-d9)urea; PD 173074-d9; PD-173074-d9

登记号

• PubChem SID: 164232158
• PubChem CID: 71751475

理论计算性质

• Acid pKa: 11.542242
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.594219
• LogD (pH = 7.4): 1.2788149
• Log P: 3.9098845
• 摩尔折射率: 156.0006 cm^3
• 极化性: 59.41843 Å^3
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 83-85°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P217702

Labelled PD 173074 (P217700). A selective FGFR1 and FGFR3 inhibitor. The compound induced a dose-dependent reduce in cell viability and an increase in apoptosis, accompanied by a decrease in extracellular signal-related kinase phosphorylation.

参考文献

• Mohammadi, M., et al.: Science, 276, 955 (1997)
• Yagasaki, F., et al.: Cancer Res., 61, 8371 (1997)
• Keats, J., et al.: Blood, 101, 1520 (1997)
• Buchler, et al.: 9, 119 (1997)