4-formyl-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide | 1219828-35-9

• 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: 4-formyl-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
• 英文别名: 4-Des[(4-Methyl-1-piperazinyl)methyl]-4-formyl Imatinib；4-formyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• CAS: 1219828-35-9
• 化学式: C₂₄H₁₉N₅O₂
• 分子量: 409.447
• InChiKey: HCRUWADOEOYZDU-UHFFFAOYSA-N

物化性质

• 密度：
  1.332±0.06 g/cm3(Predicted)
• 溶解度：
  DMSO（少量）、甲醇（少量）

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  96.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  伊马替尼 在 Selectfluor 作用下， 以 乙腈 为溶剂， 反应 1.5h， 以12%的产率得到4-formyl-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
  参考文献：
  名称：

  用 Selectfluor™ (F-TEDA-BF4) 氧化苄胺制备醛

  摘要：

  醛是通过使用 Selectfluor™ 对苄胺进行温和氧化而获得的。结果与使用高价碘的 Polonovski 样过程相比具有优势。

  DOI：

  10.1055/s-0035-1561642

文献信息

• Solar-driven photoelectrocatalytic degradation of anticancer drugs using TiO₂nanotubes decorated with SnS quantum dots
  作者：Paweł Mazierski、Patrycja Wilczewska、Wojciech Lisowski、Tomasz Klimczuk、Anna Białk-Bielińska、Adriana Zaleska-Medynska、Ewa M. Siedlecka、Aleksandra Pieczyńska

  DOI：10.1039/d2dt00407k

  日期：——

  SnS-Ti/TiO₂photoanode for anticancer drug degradation.

  用于抗癌药物降解的 SnS-Ti/TiO2 光阳极
• Complementation of Biotransformations with Chemical C–H Oxidation: Copper-Catalyzed Oxidation of Tertiary Amines in Complex Pharmaceuticals
  作者：Julien Genovino、Stephan Lütz、Dalibor Sames、B. Barry Touré

  DOI：10.1021/ja405471h

  日期：2013.8.21

  The isolation, quantitation, and characterization of drug metabolites in biological fluids remain challenging. Rapid access to oxidized drugs could facilitate metabolite identification and enable early pharmacology and toxicity studies. Herein, we compared biotransformations to classical and new chemical C-H oxidation methods using oxcarbazepine, naproxen, and an early compound hit (phthalazine 1). These studies illustrated the low preparative efficacy of biotransformations and the inability of chemical methods to oxidize complex pharmaceuticals. We also disclose an aerobic catalytic protocole (CuI/air) to oxidize tertiary amines and benzylic CH's in drugs. The reaction tolerates a broad range of functionalities and displays a high level of chemoselectivity, which is not generally explained by the strength of the C-H bonds but by the individual structural chemotype. This study represents a first step toward establishing a chemical toolkit (chemotransformations) that can selectively oxidize C-H bonds in complex pharmaceuticals and rapidly deliver drug metabolites.