4-氯-2-(3-吡啶)-6-(三氟甲基)嘧啶 | 204394-69-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-氯-2-(3-吡啶)-6-(三氟甲基)嘧啶
• 英文名称: 4-chloro-2-(3-pyridyl)-6-(trifluoromethyl)pyrimidine
• 英文别名: 4-chloro-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine；4-chloro-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine；4-Chloro-2-(pyridin-3-yl)-6-(trifluoromethyl)pyrimidine
• CAS: 204394-69-4
• 化学式: C₁₀H₅ClF₃N₃
• mdl: MFCD00140057
• 分子量: 259.618
• InChiKey: JHVGKOOKRVOCKZ-UHFFFAOYSA-N

物化性质

• 沸点：
  232.9±40.0 °C(Predicted)
• 密度：
  1.443±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-氯-2-(3-吡啶)-6-(三氟甲基)嘧啶 在 吡唑 作用下， 生成 4-(1-Pyrazolyl)-2-(3-pyridinyl)-6-trifluoromethyl-pyrimidine
  参考文献：
  名称：

  Substituted 2-aryl-4-arylaminopyrimidines and analogs as activators or caspases and inducers of apoptosis and the use thereof

  摘要：

  本发明涉及被一般式I所代表的取代的2-芳基-4-芳基氨基嘧啶及其类似物： 其中A，Ar1，Ar2，R1和R3在此处被定义。本发明还涉及发现具有式I的化合物是caspase的激活剂和凋亡诱导剂。本发明的化合物可用于诱导在出现未受控制的异常细胞生长和扩散的各种临床病况中的细胞死亡。

  公开号：

  US20030069239A1
• 作为产物：
  描述：

  2-(3-pyridyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one 在 三氯氧磷 作用下， 生成 4-氯-2-(3-吡啶)-6-(三氟甲基)嘧啶
  参考文献：
  名称：

  Discovery of substituted 4-anilino-2-arylpyrimidines as a new series of apoptosis inducers using a cell- and caspase-based high throughput screening assay. 2. Structure–activity relationships of the 2-aryl group

  摘要：

  As a continuation of our efforts to discover and develop the apoptosis inducing 4-anilino-2-(2-pyridyl) pyrimidines as potential anticancer agents, we explored replacing the 2-pyridyl group by other aryl groups. SAR studies showed that the 2-pyridyl group can be replaced by a 3-pyridyl, 4-pyridyl and 2-pyrazinyl group, and that the SAR for the anilino group was similar to that of the 2-pyridyl series. However, replacement of the 2-pyridyl group by a phenyl group, a 3,5-dichloro-4-pyridyl group, or a saturated ring led to inactive compounds. Several potent compounds, including 2f, 3d, 3j and 4a, with EC50 values of 0.048-0.024 mu M in the apoptosis induction assay against T47D cells, were identified through the SAR studies. In a tubulin polymerization assay, compound 2f, which was active against all the three cell lines tested (T47D, HTC116 and SNU398), inhibited tubulin polymerization with an IC50 value of 0.5 mu M, while compound 2a, which was active against T47D cells but not active against HTC116 and SNU398 cells, was not active in the tubulin assay at up to 50 mu M. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.074

文献信息

• [EN] COMPOUNDS FOR USE IN INHIBITING HIV CAPSID ASSEMBLY<br/>[FR] COMPOSÉS À UTILISER POUR INHIBER L'ASSEMBLAGE DE CAPSIDE DU VIH
  申请人：RUPRECHT KARLS UNIVERSITÄT HEIDELBERG

  公开号：WO2014128213A1

  公开（公告）日：2014-08-28

  The present invention relates a compound or a pharmaceutically acceptable salt or solvate thereof for use in inhibiting HIV capsid assembly, wherein the compound is a pyrimidine being at least substituted in two positions, preferably in 2 and 4 position or in 4 and 6 position, more preferably in 2 and 4 position.

  本发明涉及一种化合物或其药用可接受的盐或溶剂，用于抑制HIV衣壳组装，其中该化合物是一种嘧啶，在至少两个位置上被取代，最好在2和4位置或在4和6位置，更好地在2和4位置。
• Substituted 2-aryl-4-arylaminopyrimidines and analogs as activators of caspases and inducers of apoptosis and the use thereof
  申请人：Cytovia, Inc.

  公开号：US20040097503A1

  公开（公告）日：2004-05-20

  The present invention is directed to substituted 2-aryl-4-arylaminopyrimidine and analogs thereof, represented by the general Formula I: 1 wherein A, Ar 1 , Ar 2 , R 1 and R 3 are defined herein. The present invention also relates to the discovery that compounds having Formula I are activators of caspases and inducers of apoptosis. The compounds of this invention may be used to induce cell death in a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及取代的2-芳基-4-芳氨基嘧啶及其类似物，由通式I表示：其中A、Ar1、Ar2、R1和R3如本文所定义。本发明还涉及发现具有I式化合物的活化剂和凋亡诱导剂。本发明的化合物可用于在各种临床情况下诱导细胞死亡，其中出现了不受控制的异常细胞的生长和扩散。
• Compounds for use in inhibiting HIV capsid assembly
  申请人：Ruprecht-Karls-Universität Heidelberg

  公开号：EP2769722A1

  公开（公告）日：2014-08-27

  The present invention relates a compound or a pharmaceutically acceptable salt or solvate thereof for use in inhibiting HIV capsid assembly, wherein the compound is a pyrimidine being at least substituted in two positions, preferably in 2 and 4 position or in 4 and 6 position, more preferably in 2 and 4 position.

  本发明涉及一种用于抑制 HIV 荚膜组装的化合物或其药学上可接受的盐或溶液，其中该化合物是至少在两个位置被取代的嘧啶，优选在 2 和 4 位置或 4 和 6 位置，更优选在 2 和 4 位置。
• EP1351691A4
  申请人：——

  公开号：EP1351691A4

  公开（公告）日：2005-06-22
• SUBSTITUTED 2-ARYL-4-ARYLAMINOPYRIMIDINES AND ANALOGS AS ACTIVATORS OF CASPASES AND INDUCERS OF APOPTOSIS AND THE USE THEREOF
  申请人：Cytovia, Inc.

  公开号：EP1351691A1

  公开（公告）日：2003-10-15