4-methyl-N-{3-[4-(2H3)methyl-1H-imidazol-1-yl]-5-(trifluoromethyl)phenyl}-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide

• ChemBase编号: 175011
• 分子式: C28H22F3N7O
• 平均质量: 529.5157896
• 单一同位素质量: 529.18379302
• SMILES: c1c(cc(c(c1)C)Nc1nccc(n1)c1cnccc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F
• Canonical SMILES: Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
• InChIKey: HHZIURLSWUIHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[4-(^2H₃)methyl-1H-imidazol-1-yl]-5-(trifluoromethyl)phenyl}-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
• IUPAC传统名: 4-methyl-N-{3-[4-(^2H₃)methylimidazol-1-yl]-5-(trifluoromethyl)phenyl}-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
• 别名: 4-Methyl-N-[3-(4-(methyl-d3)-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide; AMN 107-d3; Tasigna-d3; Nilotinib-d3

登记号

• PubChem SID: 164230921
• PubChem CID: 49849405

理论计算性质

• Acid pKa: 11.863355
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6055079
• LogD (pH = 7.4): 4.375732
• Log P: 4.4077
• 摩尔折射率: 152.8501 cm^3
• 极化性: 53.547276 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White to Pale Yellow Solid
• 熔点: 227-230°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N465302

Labelled analog of Nilotinib (AMN1O7), which might be useful in treatment of chronic myelogenous leukemia.

参考文献

• Corbin, A., et al.: J. Biol. Chem., 277, 32214(2002)
• Golemovic, M., et al.: Clin. Cancer Res., 11, 4941 (2002)
• Gleixner, K., et al.: Blood, 107, 752 (2002)
• Nicolini, F., et al.: Leukemia, 20, 1061 (2002)