3-(1H-pyrrolo[2,3-b]pyridin-4-ylethynyl)aniline | 1174296-20-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: 3-(1H-pyrrolo[2,3-b]pyridin-4-ylethynyl)aniline
• 英文别名: 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]aniline
• CAS: 1174296-20-8
• 化学式: C₁₅H₁₁N₃
• 分子量: 233.272
• InChiKey: OHIKLYPDFDMTGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.7
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  乙酰氯 、 3-(1H-pyrrolo[2,3-b]pyridin-4-ylethynyl)aniline 在 四氢呋喃 、 solution 、 sodium hydroxide 作用下， 以 吡啶 为溶剂， 反应 18.0h， 以to afford the title compound (49 mg, 59%) as a white solid (HPLC: 99%, RT: 5.54 min) 1H NMR (DMSO-d6) δ=11.94 (br s, 1H), 10.12 (br s, 1H), 8.24 (d, J=4.8 Hz, 1H), 8.13 (dd, J=8.8, 5.5 Hz, 1H), 7.96 (dd, J=1.8, 1.5 Hz, 1H), 7.61 (dd, J=3.3, 2.9 Hz, 1H), 7.59 (ddd, J=8.1, 2.2, 1.5 Hz, 1H), 7.40 (dd, J=8.1, 7.7 Hz, 1H), 7.34 (dt, J=7.7, 1.5 Hz, 1H), 7.22 (d, J=4.8 Hz, 1H), 6.60 (dd, J=3.3, 1.8 Hz, 1H), 2.08 (s, 3H)的产率得到N-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylethynyl)phenyl]acetamide
  参考文献：
  名称：

  PROTEIN KINASE INHIBITORS AND USE THEREOF

  摘要：

  公开的是公式I所示的化合物：其中变量如下所述。

  公开号：

  US20110282056A1

文献信息

• [EN] PROTEIN KINASE INHIBITORS AND USE THEREOF<br/>[FR] INHIBITEURS DE PROTÉINE KINASE ET LEUR UTILISATION
  申请人：MERCK SERONO SA

  公开号：WO2009094123A1

  公开（公告）日：2009-07-30

  Disclosed are compounds according to Formula I: wherein: W1 is CR8 or N, and W2 is -C-C=C-Ar; or W1 is -C-C≡C-Ar, and W2 is CR8 or N; Y is _s., -O-, -NH-, or -NHCH2-; X is N or N+-O';One aspect of the present invention is to provide novel compounds according to Formula l that are useful in the treatment of hyperproliferative diseases and inflammatory diseases. Specifically, the compounds of the invention are protein kinase inhibitors. As a result, this invention provides in a first aspect novel compounds according to Formula I, as well as pharmaceutically acceptable salts and pharmaceutically active derivatives thereof, that are useful for the treatment of a subject in need of inhibition of a protein kinase. Values and particular values for the variables in Formula I are provided in the following paragraphs.