CAS: 915711-42-1; 3-Amino-4-Methyl-N-(3-(4-Methyl-1H-Imidazol-1-yl)-5-(Trifluoromethyl)Phenyl)Benzamide

• 英文名称3-Amino-4-Methyl-N-(3-(4-Methyl-1H-Imidazol-1-yl)-5-(Trifluoromethyl)Phenyl)Benzamide
• 中文名称3-氨基-4-甲基-N-(3-(4-甲基-1H-咪唑-1-基)-5-(三氟甲基)苯基)苯甲酰胺
• IUPAC名称3-amino-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
• 其它别名Nilotinib Genotoxic Impurity 3; Nilotinib Impurity 31; Benzamide, 3-Amino-4-Methyl-N-[3-(4-Methyl-1H-Imidazol-1-yl)-5-(Trifluoromethyl)Phenyl]-; 3-Amino-4-Methyl-N-(3-(4-Methyl-1H-Imidazol-1-yl)-5-(Trifluoromethyl)Phenyl)Benzamide; 3-Amino-4-Methyl-N-[3-(4-Methylimidazol-1-yl)-5-(Trifluoromethyl)Phenyl]Benzamide
• CAS编号915711-42-1
• MFCD编号:MFCD29918703
• FDA UNII编号:ZQ2HB8H69N
• 分子式:C19H17F3N4O分子量:374.37
• 产品CID: 1952582
• 产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

• 相似结构搜索
• InChIKey: QFCOJXFWNIMYAN-UHFFFAOYSA-N
• InChI=1S/C19H17F3N4O/c1-11-3-4-13(5-17(11)23)18(27)25-15-6-14(19(20,21)22)7-16(8-15)26-9-12(2)24-10-26/h3-10H,23H2,1-2H3,(H,25,27)
• 计算化学: 氢键受体数6.0氢键供体数2.0可旋转键数3.0

物理性质

MSDS等安全信息

• 警示词warning
• 危险描述H303 May be harmful if swallowed+H313 Skin contact may be harmful+H333 Inhalation may be harmful to the body
• 防范说明P264+P280+P305+P351+P338+P337+P313
• 安全声明H303+H313+H333

上下游产品

合成工艺路线路线简述

• 合成目标产物 Nilotinib Genotoxic Impurity 3 主要起始原料 1449570-25-5
• 1157857-29-8 = 915711-42-1
  反应条件:1.1 Reagents: Iron,Ammonium Chloride Solvents: Ethanol,Water
  标题:Design,Synthesis And Biological Evaluation Of Novel Acrylamide Analogues As Inhibitors Of Bcr-Abl Kinase
  作者:Li,Shuxin; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2012 卷标:22(16) 页码:5279-5282]
  
  1449570-25-5 = 915711-42-1
  反应条件:1.1 Reagents: Stannous Chloride Solvents: Methanol; 0.5 H,10 - 15 °C; 1 H,10 - 15 °C
  标题:Research And Development Of A Novel Process For Nilotinib: A Bcr-Abl Inhibitor
  作者:Amala,K.; Et Al
  参考文献:Asian Journal Of Chemistry 日期:2013 卷标:25(8) 页码:4599-4602]
  
  10397-30-5 + 641571-11-1 = 915711-42-1
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: Tetrahydrofuran; 0 °C; 12 H,25 °C2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 4 - 12 H,25 °C
  标题:Pyrrolo[3,2-B]Quinoxaline Derivatives As Types I1/2 And Ii Eph Tyrosine Kinase Inhibitors: Structure-Based Design,Synthesis,And In Vivo Validation
  作者:Unzue,Andrea; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2014 卷标:57(15) 页码:6834-6844]
  
  822-36-6 + 54962-75-3 = 915711-42-1 + 1202172-14-2
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: 8-Hydroxyquinoline,Cuprous Iodide Solvents: Dimethyl Sulfoxide; 15 H,120 °C; 120 °C -> 50 °C1.2 Reagents: Ammonium Hydroxide Solvents: Water; 1 H,45 - 50 °C; 45 °C -> Rt2.1 Reagents: 4-(Dimethylamino)Pyridine,1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride Solvents: Dichloromethane; Overnight,Rt3.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; Overnight,Rt
  标题:Equally Potent Inhibition Of C-Src And Abl By Compounds That Recognize Inactive Kinase Conformations
  作者:Seeliger,Markus A.; Et Al
  参考文献:Cancer Research 日期:2009 卷标:69(6) 页码:2384-2392]
  
  1157857-29-8 = 915711-42-1
  反应条件:1.1 Reagents: Iron,Ammonium Chloride Solvents: Water; 1 H,100 °C
  标题:Discovery Of Potent Colony-Stimulating Factor 1 Receptor Inhibitors By Replacement Of Hinge-Binder Moieties
  作者:Lee,Jung Wuk; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2021 卷标:216]
  
  96-98-0 + 641571-11-1 = 915711-42-1
  反应条件:1.1 Reagents: Diisopropylethylamine,O-(7-Azabenzotriazol-1-Yl)-N,N,N′,N′-Tetramethyluronium Hexafluorophosphate Solvents: Dimethylformamide; 10 Min,Rt1.2 15 H,Rt2.1 Reagents: Iron,Ammonium Chloride Solvents: Water; 1 H,100 °C
  标题:Discovery Of Potent Colony-Stimulating Factor 1 Receptor Inhibitors By Replacement Of Hinge-Binder Moieties
  作者:Lee,Jung Wuk; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2021 卷标:216]
  
  96-98-0 + 641571-11-1 = 915711-42-1
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Chloroform,Dimethylformamide; Rt -> Reflux; 3 H,Reflux1.2 Solvents: Chloroform; 1 H,10 - 15 °C; 15 °C -> Rt; 4 H,Rt2.1 Reagents: Stannous Chloride Solvents: Methanol; 0.5 H,10 - 15 °C; 1 H,10 - 15 °C
  标题:Research And Development Of A Novel Process For Nilotinib: A Bcr-Abl Inhibitor
  作者:Amala,K.; Et Al
  参考文献:Asian Journal Of Chemistry 日期:2013 卷标:25(8) 页码:4599-4602]
  
  96-98-0 = 915711-42-1
  反应条件:1.1 Reagents: Thionyl Chloride2.1 Reagents: Triethylamine Solvents: Dichloromethane3.1 Reagents: Iron,Ammonium Chloride Solvents: Ethanol,Water
  标题:Design,Synthesis And Biological Evaluation Of Novel Acrylamide Analogues As Inhibitors Of Bcr-Abl Kinase
  作者:Li,Shuxin; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2012 卷标:22(16) 页码:5279-5282]
  
  1157857-29-8 + 1202172-13-1 = 915711-42-1 + 1202172-14-2
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; Overnight,Rt
  标题:Equally Potent Inhibition Of C-Src And Abl By Compounds That Recognize Inactive Kinase Conformations
  作者:Seeliger,Markus A.; Et Al
  参考文献:Cancer Research 日期:2009 卷标:69(6) 页码:2384-2392]
  
  641571-16-6 + 96-98-0 + 641571-11-1 = 915711-42-1 + 1202172-14-2
  反应条件:1.1 Reagents: 4-(Dimethylamino)Pyridine,1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride Solvents: Dichloromethane; Overnight,Rt2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; Overnight,Rt
  标题:Equally Potent Inhibition Of C-Src And Abl By Compounds That Recognize Inactive Kinase Conformations
  作者:Seeliger,Markus A.; Et Al
  参考文献:Cancer Research 日期:2009 卷标:69(6) 页码:2384-2392

海关参考信息

• 2912110000-甲醛
  2912210000-苯甲醛
  2903399090-其他无环烃卤化衍生物
  2924199090-其他无环酰胺
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