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【结 构 式】 
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【药物名称】NG-38 【化学名称】9-Isopropyl-N-(4-methoxybenzyl)-2-(perhydroazepin-1-yl)-9H-purin-6-amine 【CA登记号】244030-38-4 【 分 子 式 】C22H30N6O 【 分 子 量 】394.524 |
【开发单位】Novartis (Originator) 【药理作用】ONCOLYTIC DRUGS, Pharmacological Tools, CDK1 Inhibitors |
合成路线1
The alkylation of 6-chloro-2-fluoropurine (I) with isopropanol (II) under Mitsunobu conditions gives 6-chloro-2-fluoro-9-isopropylpurine (III), which is regioselectively alkylated at the 6 position with 4-methoxybenzylamine (IV) to yield 2-fluoro-9-isopropyl-N6-(4-methoxybenzyl)adenine (V). Finally, the 2-fluoro position of (V) is aminated with perhydroazepine (VI) in n-butanol at high temperature in a sealed tube to afford the target trisubstituted purine.
| 【1】 Verdugo, D.E.; et al.; Discovery of estrogen sulfotransferase inhibitors from a purine library screen. J Med Chem 2001, 44, 17, 2683. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| (I) | 51672 | 6-chloro-2-fluoro-9H-purine | C5H2ClFN4 | 详情 | 详情 | |
| (II) | 19250 | 2-propanol | 67-63-0 | C3H8O | 详情 | 详情 |
| (III) | 51673 | 6-chloro-2-fluoro-9-isopropyl-9H-purine | C8H8ClFN4 | 详情 | 详情 | |
| (IV) | 15098 | 4-Methoxybenzylamine; (4-Methoxyphenyl)methanamine | 2393-23-9 | C8H11NO | 详情 | 详情 |
| (V) | 51674 | N-(2-fluoro-9-isopropyl-9H-purin-6-yl)-N-(4-methoxybenzyl)amine; 2-fluoro-9-isopropyl-N-(4-methoxybenzyl)-9H-purin-6-amine | C16H18FN5O | 详情 | 详情 | |
| (VI) | 18672 | azepane | 111-49-9 | C6H13N | 详情 | 详情 |
Extended Information