| 1201809-61-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• CAS: 1201809-61-1
• 化学式: C₂₃H₂₉N₇S₂*ClH
• 分子量: 504.123
• InChiKey: WIKBBPSVYXIYHC-BHQIMSFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.91
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  93.68
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  3-噻吩硼酸 、 N2-((1r,4r)-4-aminocyclohexyl)-N6-((5-bromothiophen-2-yl)methyl)-9-isopropyl-9H-purine-2,6-diamine 在 tris-(dibenzylideneacetone)dipalladium(0) 、 sodium carbonate 、 三苯基膦 、 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：

  Heterobiaryl purine derivatives as potent antiproliferative agents: Inhibitors of cyclin dependent kinases. Part II

  摘要：

  C-6 Biarylmethylamino purine derivatives of roscovitine (1) inhibit cyclin dependent kinases and demonstrate potent antiproliferative activity. Replacement of the aryl rings of the C-6 biarylmethylamino group with heterobiaryl rings has provided compounds with significantly improved activity. In particular, derivatives 18g and 9c demonstrated 1000-fold and 1250-fold improvements, respectively, in the growth inhibition of HeLa cells compared to roscovitine (1). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.011

文献信息

• Heterobiaryl purine derivatives as potent antiproliferative agents: Inhibitors of cyclin dependent kinases. Part II
  作者：Michael P. Trova、Keith D. Barnes、Luis Alicea、Travis Benanti、Mark Bielaska、Joseph Bilotta、Brian Bliss、Thuy Nguyen Duong、Simon Haydar、R. Jason Herr、Yu Hui、Matthew Johnson、John M. Lehman、Denise Peace、Matthew Rainka、Patricia Snider、Susan Salamone、Steven Tregay、Xiaozhang Zheng、Thomas D. Friedrich

  DOI：10.1016/j.bmcl.2009.10.011

  日期：2009.12

  C-6 Biarylmethylamino purine derivatives of roscovitine (1) inhibit cyclin dependent kinases and demonstrate potent antiproliferative activity. Replacement of the aryl rings of the C-6 biarylmethylamino group with heterobiaryl rings has provided compounds with significantly improved activity. In particular, derivatives 18g and 9c demonstrated 1000-fold and 1250-fold improvements, respectively, in the growth inhibition of HeLa cells compared to roscovitine (1). (C) 2009 Elsevier Ltd. All rights reserved.