Carbamic acid,[trans-4-[[6-[[1-(4-bromophenyl)ethyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]cyclohexyl]-, 1,1-dimethylethyl ester | 441056-21-9

• 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: Carbamic acid,[trans-4-[[6-[[1-(4-bromophenyl)ethyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]cyclohexyl]-, 1,1-dimethylethyl ester
• CAS: 441056-21-9
• 化学式: C₂₇H₃₈BrN₇O₂
• 分子量: 572.548
• InChiKey: MWSRYMPHOPPCOX-XYGNKKJESA-N

物化性质

• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.59
• 重原子数：
  37.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  105.99
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  Carbamic acid,[trans-4-[[6-[[1-(4-bromophenyl)ethyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]cyclohexyl]-, 1,1-dimethylethyl ester 、 苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 、 盐酸 作用下， 以 乙二醇二甲醚 、 水 、 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Biaryl purine derivatives as potent antiproliferative agents: Inhibitors of cyclin dependent kinases. Part I

  摘要：

  The introduction of an aryl ring onto the 4-position of the C-6 benzyl amino group of the Cdk inhibitor roscovitine (2), maintained the potent Cdk inhibition demonstrated by roscovitine (2) as well as greatly improving the antiproliferative activity. A series of C-6 biarylmethylamino derivatives was prepared addressing modifications on the C-6 biaryl rings, N-9 and C-2 positions to provide compounds that displayed potent cytotoxic activity against tumor cell lines. In particular, derivative 21h demonstrated a >750-fold improvement in the growth inhibition of HeLa cells compared to roscovitine (2). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.025
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 N2-((1r,4r)-4-aminocyclohexyl)-N6-(1-(4-bromophenyl)ethyl)-9-isopropyl-9H-purine-2,6-diamine 在 碳酸氢钠 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 Carbamic acid,[trans-4-[[6-[[1-(4-bromophenyl)ethyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]cyclohexyl]-, 1,1-dimethylethyl ester
  参考文献：
  名称：

  Biaryl purine derivatives as potent antiproliferative agents: Inhibitors of cyclin dependent kinases. Part I

  摘要：

  The introduction of an aryl ring onto the 4-position of the C-6 benzyl amino group of the Cdk inhibitor roscovitine (2), maintained the potent Cdk inhibition demonstrated by roscovitine (2) as well as greatly improving the antiproliferative activity. A series of C-6 biarylmethylamino derivatives was prepared addressing modifications on the C-6 biaryl rings, N-9 and C-2 positions to provide compounds that displayed potent cytotoxic activity against tumor cell lines. In particular, derivative 21h demonstrated a >750-fold improvement in the growth inhibition of HeLa cells compared to roscovitine (2). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.025