4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine | 1416913-50-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
• CAS: 1416913-50-2
• 化学式: C₄₁H₄₂F₂N₈O₂
• 分子量: 716.834
• InChiKey: RKOOAFHUDDFXKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  53
• 可旋转键数：
  18
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  118
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1,5-bis-(4-acetylamino-phenoxy)-pentane 在 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.5h， 生成 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
  参考文献：
  名称：

  A natural product inspired hybrid approach towards the synthesis of novel pentamidine based scaffolds as potential anti-parasitic agents

  摘要：

  A natural product inspired molecular hybridization approach led us to a series of novel pentamidine based pyrimidine and chalcone scaffolds. All the hybrids were evaluated for their anti-leishmanial potential. Most of the screened compounds have showed significant in vitro anti-leishmanial activity with less cytotoxicity in comparison to the standard drugs (pentamidine, sodium stibogluconate, and miltefosine). Additionally, anti-malarial screening of these compounds was also done and four compounds have shown superior activity against chloroquine resistance strain (K1) of Plasmodium falciparum. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.101

文献信息

• A natural product inspired hybrid approach towards the synthesis of novel pentamidine based scaffolds as potential anti-parasitic agents
  作者：Vikas Tyagi、Shahnawaz Khan、Rahul Shivahare、Khushboo Srivastava、Suman Gupta、Saqib Kidwai、Kumkum Srivastava、S.K. Puri、Prem M.S. Chauhan

  DOI：10.1016/j.bmcl.2012.10.101

  日期：2013.1

  A natural product inspired molecular hybridization approach led us to a series of novel pentamidine based pyrimidine and chalcone scaffolds. All the hybrids were evaluated for their anti-leishmanial potential. Most of the screened compounds have showed significant in vitro anti-leishmanial activity with less cytotoxicity in comparison to the standard drugs (pentamidine, sodium stibogluconate, and miltefosine). Additionally, anti-malarial screening of these compounds was also done and four compounds have shown superior activity against chloroquine resistance strain (K1) of Plasmodium falciparum. (c) 2012 Elsevier Ltd. All rights reserved.