1-(4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl}benzoyl)piperidin-4-ol

• 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: 1-(4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl}benzoyl)piperidin-4-ol
• 英文别名: [4-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• 化学式: C₃₂H₂₉ClFN₅O₃
• 分子量: 586.065
• InChiKey: FLXYOLJRGPBBBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  92.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-羟基哌啶 、 4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl}benzoic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]methyl}benzoyl)piperidin-4-ol
  参考文献：
  名称：

  FUSED HETEROCYCLIC COMPOUND

  摘要：

  公开号：

  EP1752457B1

文献信息

• Fused Heterocyclic Compound
  申请人：Ishikawa Tomoyasu

  公开号：US20070244132A1

  公开（公告）日：2007-10-18

  The present invention relates to a compound represented by the formula: wherein W is C(R 1 ) or N, each A is an optionally substituted aryl group or a heteroaryl group, X 1 is —NR 3 —Y 1 —, —O—, —S—, —SO—, —SO 2 — or —CHR 3 — wherein R 3 is a hydrogen atom or an optionally substituted aliphatic hydrocarbon group, or R 3 is optionally bonded to A to form an optionally substituted ring structure, R 1 is a hydrogen atom or an optionally substituted group bonded via a carbon atom, a nitrogen atom or an oxygen atom, R 2 is a hydrogen atom or optionally substituted group bonded via a carbon atom or a sulfur atom, or R 1 and R 2 , or R 2 and R 3 are optionally bonded to form an optionally substituted ring structure, or a salt thereof, and a tyrosine kinase inhibitor or an agent for the prophylaxis or treatment of cancer, which contains this compound or a prodrug thereof.

  本发明涉及一种化合物，其表示式为：其中W是C（R1）或N，每个A是可选取代的芳基或杂环基，X1是—NR3—Y1—、—O—、—S—、—SO—、—SO2—或—CHR3—，其中R3是氢原子或可选取代的脂肪烃基，或者R3与A可选地结合形成可选取代的环状结构，R1是氢原子或通过碳原子、氮原子或氧原子键合的可选取代基团，R2是氢原子或通过碳原子或硫原子键合的可选取代基团，或者R1和R2，或者R2和R3可选地键合形成可选取代的环状结构，或其盐，以及含有该化合物或其前药的酪氨酸激酶抑制剂或预防或治疗癌症的药物。
• Fused heterocyclic compound
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07507740B2

  公开（公告）日：2009-03-24

  The present invention relates to a compound represented by the formula: wherein W is C(R1) or N, each A is an optionally substituted aryl group or a heteroaryl group, X1 is —NR3—Y1—, —O—, —S—, —SO—, —SO2— or —CHR3— wherein R3 is a hydrogen atom or an optionally substituted aliphatic hydrocarbon group, or R3 is optionally bonded to A to form an optionally substituted ring structure, R1 is a hydrogen atom or an optionally substituted group bonded via a carbon atom, a nitrogen atom or an oxygen atom, R2 is a hydrogen atom or optionally substituted group bonded via a carbon atom or a sulfur atom, or R1 and R2, or R2 and R3 are optionally bonded to form an optionally substituted ring structure, or a salt thereof, and a tyrosine kinase inhibitor or an agent for the prophylaxis or treatment of cancer, which contains this compound or a prodrug thereof.

  本发明涉及一种由以下公式表示的化合物：其中W为C（R1）或N，每个A为可选取代的芳基或杂环基，X1为—NR3—Y1—、—O—、—S—、—SO—、—SO2—或—CHR3—，其中R3为氢原子或可选取代的脂肪烃基，或R3可选择与A结合形成可选取代的环状结构，R1为氢原子或通过碳原子、氮原子或氧原子键合的可选取代基，R2为氢原子或通过碳原子或硫原子键合的可选取代基，或R1和R2，或R2和R3可选择结合形成可选取代的环状结构，或其盐，并且包含该化合物或其前药的酪氨酸激酶抑制剂或癌症预防或治疗剂。
• Bi- and tricyclic fused pyrimidines as tyrosine kinase inhibitors
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US08178543B2

  公开（公告）日：2012-05-15

  The present invention relates to a compound represented by the formula: wherein W is C(R1) or N, each A is an optionally substituted aryl group or a heteroaryl group, X1 is —NR3—Y1—, —O—, —S—, —SO—, —SO2— or —CHR3— wherein R3 is a hydrogen atom or an optionally substituted aliphatic hydrocarbon group, or R3 is optionally bonded to A to form an optionally substituted ring structure, R1 is a hydrogen atom or an optionally substituted group bonded via a carbon atom, a nitrogen atom or an oxygen atom, R2 is a hydrogen atom or optionally substituted group bonded via a carbon atom or a sulfur atom, or R1 and R2, or R2 and R3 are optionally bonded to form an optionally substituted ring structure, or a salt thereof, and a tyrosine kinase inhibitor or an agent for the prophylaxis or treatment of cancer, which contains this compound or a prodrug thereof.

  本发明涉及一种由以下式表示的化合物：其中W是C（R1）或N，每个A是一个可选地取代的芳基或杂环基，X1是-NR3-Y1-、-O-、-S-、-SO-、-SO2-或-CHR3-，其中R3是氢原子或可选地取代的脂肪烃基，或者R3可选择与A结合形成可选地取代的环结构，R1是氢原子或通过碳原子、氮原子或氧原子键合的可选地取代的基团，R2是氢原子或通过碳原子或硫原子键合的可选地取代的基团，或者R1和R2，或者R2和R3可选择结合形成可选地取代的环结构，或其盐，以及含有该化合物或其前药的酪氨酸激酶抑制剂或癌症预防或治疗剂。
• US7507740B2
  申请人：——

  公开号：US7507740B2

  公开（公告）日：2009-03-24
• US8178543B2
  申请人：——

  公开号：US8178543B2

  公开（公告）日：2012-05-15