2-(6-aminopurin-9-ylmethyl)-3-(3-carbomethoxythiophene-2-yl)-5-(methyl)-3H-quinazolin-4-one | 1412898-17-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 2-(6-aminopurin-9-ylmethyl)-3-(3-carbomethoxythiophene-2-yl)-5-(methyl)-3H-quinazolin-4-one
• 英文别名: Methyl 2-[2-[(6-aminopurin-9-yl)methyl]-5-methyl-4-oxoquinazolin-3-yl]thiophene-3-carboxylate；methyl 2-[2-[(6-aminopurin-9-yl)methyl]-5-methyl-4-oxoquinazolin-3-yl]thiophene-3-carboxylate
• CAS: 1412898-17-9
• 化学式: C₂₁H₁₇N₇O₃S
• 分子量: 447.477
• InChiKey: FVQXFKIJOIMBBF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  157
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-(2-chloroacetamido)-6-methylbenzoic acid 在 potassium carbonate 、 三氯化磷 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 0.13h， 生成 2-(6-aminopurin-9-ylmethyl)-3-(3-carbomethoxythiophene-2-yl)-5-(methyl)-3H-quinazolin-4-one
  参考文献：
  名称：

  One-pot multicomponent synthesis of medicinally important purine quinazolinone derivatives

  摘要：

  Herein, a protocol that involves microwave-assisted, multicomponent one-pot synthetic strategy for the construction of the medicinally important purine quinazolinone scaffold is reported. A series of compounds are prepared by cyclization and condensation reactions using this approach. The compounds are structural analogs of anticancer agents IC-87114 and CAL-101, which are highly isoform-selective PI3K-delta inhibitors and are presently under clinical investigation for chronic lymphocytic leukemia. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.08.137

文献信息

• One-pot multicomponent synthesis of medicinally important purine quinazolinone derivatives
  作者：Sanghapal D. Sawant、Mahesuni Srinivas、G. Lakshma Reddy、V. Venkateswar Rao、Parvinder Pal Singh、Ram A. Vishwakarma

  DOI：10.1016/j.tetlet.2012.08.137

  日期：2012.11

  Herein, a protocol that involves microwave-assisted, multicomponent one-pot synthetic strategy for the construction of the medicinally important purine quinazolinone scaffold is reported. A series of compounds are prepared by cyclization and condensation reactions using this approach. The compounds are structural analogs of anticancer agents IC-87114 and CAL-101, which are highly isoform-selective PI3K-delta inhibitors and are presently under clinical investigation for chronic lymphocytic leukemia. (C) 2012 Elsevier Ltd. All rights reserved.