2-(1-(4-((6-(cyclohexylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)-1-(3-(dimethylamino)pyrrolidin-1-yl)ethan-1-one | 1395171-29-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-(1-(4-((6-(cyclohexylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)-1-(3-(dimethylamino)pyrrolidin-1-yl)ethan-1-one
• CAS: 1395171-29-5
• 化学式: C₃₆H₅₃N₉O₃
• 分子量: 659.875
• InChiKey: VJQSRTPVCDRZQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.79
• 重原子数：
  48.0
• 可旋转键数：
  10.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  112.91
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  2-(1-(4-((6-(cyclohexylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)-1-(3-(dimethylamino)pyrrolidin-1-yl)ethan-1-one 在 盐酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 2-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
  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：

  methyl 2-(1-(4-((6-(cyclohexylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)acetate 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(1-(4-((6-(cyclohexylamino)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-2-yl)amino)-3-methoxyphenyl)piperidin-4-yl)-1-(3-(dimethylamino)pyrrolidin-1-yl)ethan-1-one
  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