1-(3-hydroxy-5-methylphenyl)-2-(6-((2-morpholinoethyl)amino)-2-(pyridin-3-yl)pyrimidin-4-yl)ethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3-hydroxy-5-methylphenyl)-2-(6-((2-morpholinoethyl)amino)-2-(pyridin-3-yl)pyrimidin-4-yl)ethanone
• 英文别名: 1-(3-Hydroxy-5-methylphenyl)-2-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]ethanone；1-(3-hydroxy-5-methylphenyl)-2-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]ethanone
• 化学式: C₂₄H₂₇N₅O₃
• 分子量: 433.51
• InChiKey: XITUYPCARWOLKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-(3-hydroxy-5-methylphenyl)-2-(6-((2-morpholinoethyl)amino)-2-(pyridin-3-yl)pyrimidin-4-yl)ethanone 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以50%的产率得到3-(1-hydroxy-2-(6-((2-morpholinoethyl)amino)-2-(pyridin-3-yl)pyrimidin-4-yl)ethyl)-5-methylphenol
  参考文献：
  名称：

  ＲＯＳ 카이네이즈 저해활성을 갖는 2,4,6-삼치환된 피리미딘 화합물

  摘要：

  This is the Chinese translation of the text you provided: 该发明涉及新型2,4,6-三取代嘧啶化合物及其药学上可接受的盐，该化合物的制备方法，以及将该化合物用作抗癌药物的药用用途。根据本发明，这些新型化合物对ROS激酶酶表现出非常优异的活性，因此对治疗和预防脑癌、与中枢神经系统相关的癌症、脑膜瘤（meningiomas）和星形胶质细胞瘤（astrocytomas）、多形性胶质母细胞瘤（glioblastoma multiforme）、非小细胞肺癌（NSCLC）等疾病具有用处。

  公开号：

  KR101556317B1
• 作为产物：
  描述：

  2,4-二氯-6-甲基嘧啶 在 bis-triphenylphosphine-palladium(II) chloride 、 三氟二甲基硫醚络合物 、 potassium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 18.0h， 生成 1-(3-hydroxy-5-methylphenyl)-2-(6-((2-morpholinoethyl)amino)-2-(pyridin-3-yl)pyrimidin-4-yl)ethanone
  参考文献：
  名称：

  Synthesis and biological evaluation of new pyrimidine-4-yl-ethanol derivatives as ROS1 kinase inhibitors

  摘要：

  As a part of trials to target ROS1 kinase with potential inhibitors, a novel series of pyrimidin-4-ylethanol and ethanone derivatives (4a-f, 5a-f, 6a-f and 7a-f) have been designed based on previously discovered lead compounds KIST301072 and KIST301080, and synthesized on 4-5 steps according to compounds. The structures of the newly synthesized compounds have been confirmed on H-1-NMR, C-13-NMR and IR. Most of the tested compounds showed ROS1 kinase inhibitory activity in micromolar range.

  DOI：

  10.3109/14756366.2014.920838

文献信息

• ＲＯＳ 카이네이즈 저해활성을 갖는 2,4,6-삼치환된 피리미딘 화합물
  申请人：KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY 한국과학기술연구원(319980077518) BRN ▼209-82-03522

  公开号：KR101556317B1

  公开（公告）日：2015-10-01

  본 발명은 신규 2,4,6-삼치환된 피리미딘 화합물과 약제학적으로 허용 가능한 이의 염, 이 화합물의 제조방법, 그리고 이 화합물을 항암제로 사용하는 의약용도에 관한 것이다. 본 발명에 따른 신규 화합물들은 ROS 카이네이즈 엔자임에 대하여 매우 우수한 활성을 가지고 있으므로 뇌암, CNS 관련 암, 수막종 (meningiomas)과 역형성별 세포종 (astrocytomas), 다형성 교모세포종 (glioblastoma multiforme), 비소세포성 폐암 (NSCLC) 등의 질환을 치료 및 예방하는 항암제로 유용하다.

  This is the Chinese translation of the text you provided: 该发明涉及新型2,4,6-三取代嘧啶化合物及其药学上可接受的盐，该化合物的制备方法，以及将该化合物用作抗癌药物的药用用途。根据本发明，这些新型化合物对ROS激酶酶表现出非常优异的活性，因此对治疗和预防脑癌、与中枢神经系统相关的癌症、脑膜瘤（meningiomas）和星形胶质细胞瘤（astrocytomas）、多形性胶质母细胞瘤（glioblastoma multiforme）、非小细胞肺癌（NSCLC）等疾病具有用处。
• Synthesis and biological evaluation of new pyrimidine-4-yl-ethanol derivatives as ROS1 kinase inhibitors
  作者：Ahmed Z. Abdelazem、So Ha Lee

  DOI：10.3109/14756366.2014.920838

  日期：2015.3.4

  As a part of trials to target ROS1 kinase with potential inhibitors, a novel series of pyrimidin-4-ylethanol and ethanone derivatives (4a-f, 5a-f, 6a-f and 7a-f) have been designed based on previously discovered lead compounds KIST301072 and KIST301080, and synthesized on 4-5 steps according to compounds. The structures of the newly synthesized compounds have been confirmed on H-1-NMR, C-13-NMR and IR. Most of the tested compounds showed ROS1 kinase inhibitory activity in micromolar range.