2-chloro-N-(4-morpholinocyclohexyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine | 1383811-06-0

• 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: 2-chloro-N-(4-morpholinocyclohexyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine
• CAS: 1383811-06-0
• 化学式: C₂₀H₂₉ClN₆O₂
• 分子量: 420.942
• InChiKey: RHQAWUKTEUEJAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  77.33
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-甲基-4-(4-吗啉)苯胺 、 2-chloro-N-(4-morpholinocyclohexyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine 在 palladium diacetate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 甲苯 为溶剂， 生成 N2-(2-methyl-4-morpholinophenyl)-N6-(4-morpholinocyclohexyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purine-2,6-diamine
  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：

  (1r,4r)-4-morpholinocyclohexan-1-amine 在 对甲苯磺酸 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 2-chloro-N-(4-morpholinocyclohexyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine
  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