2,2,2-trifluoro-N-(4-(5-(6-(4-(isopropylsulfonyl)phenyl)-3-(2,2,2-tri-fluoroacetamido)pyrazin-2-yl)isoxazol-3-yl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)acetamide | 1432791-11-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,2,2-trifluoro-N-(4-(5-(6-(4-(isopropylsulfonyl)phenyl)-3-(2,2,2-tri-fluoroacetamido)pyrazin-2-yl)isoxazol-3-yl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)acetamide
• 英文别名: 2,2,2-trifluoro-N-[3-[3-[4-[[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]acetamide
• CAS: 1432791-11-1
• 化学式: C₃₂H₂₉F₆N₅O₆S
• 分子量: 725.669
• InChiKey: SGCWKCXCNRRUJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  50
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  153
• 氢给体数：
  1
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  2,2,2-trifluoro-N-(4-(5-(6-(4-(isopropylsulfonyl)phenyl)-3-(2,2,2-tri-fluoroacetamido)pyrazin-2-yl)isoxazol-3-yl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)acetamide 在 N-碘代丁二酰亚胺 、 三氟乙酸 作用下， 反应 0.83h， 以74%的产率得到N-(4-(5-(3-amino-6-(4-(isopropylsulfonyl)phenyl)pyrazin-2-yl)-4-iodoisoxazol-3-yl)benzyl)-2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamide
  参考文献：
  名称：

  US2013/115314

  摘要：

  公开号：
• 作为产物：
  描述：

  5-(4-(isopropylsulfonyl)phenyl)-(3-(3-(4-(tetrahydropyran-4-ylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-amine hydrochloride 、 三氟乙酸酐 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 2,2,2-trifluoro-N-(4-(5-(6-(4-(isopropylsulfonyl)phenyl)-3-(2,2,2-tri-fluoroacetamido)pyrazin-2-yl)isoxazol-3-yl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)acetamide
  参考文献：
  名称：

  US2013/115314

  摘要：

  公开号：

文献信息

• COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：EP2776429A1

  公开（公告）日：2014-09-17
• Compounds Useful as Inhibitors of ATR Kinase
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20130115314A1

  公开（公告）日：2013-05-09

  The present invention relates to compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating of various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I: wherein the variables are as defined herein.
• US8846918B2
  申请人：——

  公开号：US8846918B2

  公开（公告）日：2014-09-30
• [EN] COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE<br/>[FR] COMPOSÉS UTILES COMME INHIBITEURS DE KINASE ATR
  申请人：VERTEX PHARMA

  公开号：WO2013071094A1

  公开（公告）日：2013-05-16

  he present invention relates to compounds useful as inhibitors of ATR protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising the compounds of this invention; methods of treating of various diseases, disorders, and conditions using the compounds of this invention; processes for preparing the compounds of this invention; intermediates for the preparation of the compounds of this invention; and methods of using the compounds in in vitro applications, such as the study of kinases in biological and pathological phenomena; the study of intracellular signal transduction pathways mediated by such kinases; and the comparative evaluation of new kinase inhibitors. The compounds of this invention have formula I: wherein the variables are as defined herein.