1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea | 1620069-04-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
• CAS: 1620069-04-6
• 化学式: C₃₂H₃₈F₃N₉O₂
• 分子量: 637.708
• InChiKey: OHUARHYNIFTPSL-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  46
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  124
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3-硝基苯乙腈 在 盐酸 、 potassium phosphate 、 氢气 、 palladium diacetate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 间氯过氧苯甲酸 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 16.0h， 生成 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
  参考文献：
  名称：

  Design, synthesis and biological evaluation of benzyl 2-(1H-imidazole-1-yl) pyrimidine analogues as selective and potent Raf inhibitors

  摘要：

  The synthesis of a novel series of (4-aminobenzyl/benzoyl)-1H-imidazol-1-yl pyrimidin-2-yl derivatives 9, 10, 18, 19 and their in vitro antiproliferative activities against the A375P human melanoma cell line and the U937 human leukemic monocyte lymphoma cell line are described. Potent antiproliferative effects were found from 91, 9s and 10c; 10c was found to be a highly potent and selective BRAF V600E and CRAF inhibitor (IC50 = 38.3 nM and 8.79 nM). (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.030

文献信息

• Design, synthesis and biological evaluation of benzyl 2-(1H-imidazole-1-yl) pyrimidine analogues as selective and potent Raf inhibitors
  作者：Minjung Kim、Junghun Lee、Kyungjin Jung、Hyangmi Kim、Waqar Aman、Jae-Sang Ryu、Jung-Mi Hah

  DOI：10.1016/j.bmcl.2014.05.030

  日期：2014.8

  The synthesis of a novel series of (4-aminobenzyl/benzoyl)-1H-imidazol-1-yl pyrimidin-2-yl derivatives 9, 10, 18, 19 and their in vitro antiproliferative activities against the A375P human melanoma cell line and the U937 human leukemic monocyte lymphoma cell line are described. Potent antiproliferative effects were found from 91, 9s and 10c; 10c was found to be a highly potent and selective BRAF V600E and CRAF inhibitor (IC50 = 38.3 nM and 8.79 nM). (C) 2014 Elsevier Ltd. All rights reserved.