[1-(3-cyano-4-fluoro)phenyl]-3, 5-dimethyl-6-(4-bromophenyl)-1,6-dihydropyrazolo-[4,3-d]-pyrimidin-7-one | 280120-72-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [1-(3-cyano-4-fluoro)phenyl]-3, 5-dimethyl-6-(4-bromophenyl)-1,6-dihydropyrazolo-[4,3-d]-pyrimidin-7-one
• 英文别名: 5-[6-(4-Bromophenyl)-3,5-dimethyl-7-oxopyrazolo[4,3-d]pyrimidin-1-yl]-2-fluorobenzonitrile
• CAS: 280120-72-1
• 化学式: C₂₀H₁₃BrFN₅O
• 分子量: 438.259
• InChiKey: LUEHQJJCVNLWEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  74.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [1-(3-cyano-4-fluoro)phenyl]-3, 5-dimethyl-6-(4-bromophenyl)-1,6-dihydropyrazolo-[4,3-d]-pyrimidin-7-one 在 manganese(IV) oxide 、 sodium tetrahydroborate 、 四(三苯基膦)钯 、 乙酰氧肟酸 、 sodium carbonate 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 生成 4'-[1-(3-amino-benzo[d]isoxazol-5-yl)-3,5-dimethyl-7-oxo-1,7-dihydro-pyrazolo[4,3-d]pyrimidin-6-yl]-biphenyl-2-carbaldehyde
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002
• 作为产物：
  描述：

  [1-(3-cyano-4-fluoro)phenyl]-3-methyl-4-nitropyrazole-5-carboxylic acid 在 4-二甲氨基吡啶 、 钾硼氢 、 草酰氯 、 copper(l) chloride 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 [1-(3-cyano-4-fluoro)phenyl]-3, 5-dimethyl-6-(4-bromophenyl)-1,6-dihydropyrazolo-[4,3-d]-pyrimidin-7-one
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002

文献信息

• Nitrogen containing heterobicycles as factor Xa inhibitors
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：US06413980B1

  公开（公告）日：2002-07-02

  The present application describes nitrogen containing heterobicyclics and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了含氮杂双环化合物及其衍生物，或其药用盐形式，这些化合物可作为因子Xa的抑制剂。
• US6413980B1
  申请人：——

  公开号：US6413980B1

  公开（公告）日：2002-07-02
• US6858616B2
  申请人：——

  公开号：US6858616B2

  公开（公告）日：2005-02-22