ethyl 4-[(2-chloro-7H-purin-6-yl)amino]piperidine-1-carboxylate | 439803-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: ethyl 4-[(2-chloro-7H-purin-6-yl)amino]piperidine-1-carboxylate
• CAS: 439803-59-5
• 化学式: C₁₃H₁₇ClN₆O₂
• 分子量: 324.77
• InChiKey: VNTWJZNHDAZUID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  96
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 4-[(2-chloro-7H-purin-6-yl)amino]piperidine-1-carboxylate 在 palladium diacetate 、 caesium carbonate 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 ethyl 4-((2-((2-methyl-4-morpholinophenyl)amino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)amino)piperidine-1-carboxylate
  参考文献：
  名称：

  Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors

  摘要：

  Efforts to optimize biological activity, novelty, selectivity and oral bioavailability of Mps1 inhibitors, from a purine based lead MPI-0479605, are described in this Letter. Mps1 biochemical activity and cytotoxicity in HCT-116 cell line were improved. On-target activity confirmation via mechanism based G2/M escape assay was demonstrated. Physico-chemical and ADME properties were optimized to improve oral bioavailability in mouse. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.131
• 作为产物：
  描述：

  4-氨基-1-哌啶甲酸乙酯 、 2,6-二氯嘌呤 在 三乙胺 作用下， 以 乙醇 为溶剂， 生成 ethyl 4-[(2-chloro-7H-purin-6-yl)amino]piperidine-1-carboxylate
  参考文献：
  名称：

  Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors

  摘要：

  Efforts to optimize biological activity, novelty, selectivity and oral bioavailability of Mps1 inhibitors, from a purine based lead MPI-0479605, are described in this Letter. Mps1 biochemical activity and cytotoxicity in HCT-116 cell line were improved. On-target activity confirmation via mechanism based G2/M escape assay was demonstrated. Physico-chemical and ADME properties were optimized to improve oral bioavailability in mouse. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.131

文献信息

• Purine Derivatives, Compositions Containing Them and Use Thereof
  申请人：CARREZ Chantal

  公开号：US20080119467A1

  公开（公告）日：2008-05-22

  Purine derivatives of formula (IA1) or (IB1), compositions containing them and use thereof as medicinal products, in particular in oncology, are described

  配方（IA1）或（IB1）的嘌呤衍生物，含有它们的组合物以及将其用作药物产品，特别是在肿瘤学中的用途被描述。