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【结 构 式】 
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【分子编号】67348 【品名】4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid 【CA登记号】641569-94-0 |
【 分 子 式 】C17H14N4O2 【 分 子 量 】306.32392 【元素组成】C 66.66% H 4.61% N 18.29% O 10.45% |
与该中间体有关的原料药合成路线共 4 条
合成路线1
该中间体在本合成路线中的序号：(XII)
| 【1】 Abel S, Acemoglu M, Erb B, et al. 2008. Process for the synthesis of organic compounds. US 20080200692A1. |
| 【2】 Wang YL. Li J, Kansal VK, et al. 2010. Nilotinib intermediates and preparation thereof. US 20100016590A1. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| （X） | 67346 | (Z)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one | C10H12N2O | 详情 | 详情 | |
| (I) | 67340 | 3-fluoro-5-(trifluoromethyl)benzonitrile | 149793-69-1 | C8H3F4N | 详情 | 详情 |
| (II) | 34070 | 5-methyl-1H-imidazole | 822-36-6 | C4H6N2 | 详情 | 详情 |
| (III) | 67341 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzonitrile | C12H8F3N3 | 详情 | 详情 | |
| (IV) | 67342 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid | C12H9F3N2O2 | 详情 | 详情 | |
| (V) | 67343 | tert-butyl (3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)carbamate | C16H18F3N3O2 | 详情 | 详情 | |
| (VI) | 67344 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline | 641571-11-1 | C11H10F3N3 | 详情 | 详情 |
| (VII) | 38737 | ethyl 4-amino-3-methylbenzoate | 40800-65-5 | C10H13NO2 | 详情 | 详情 |
| (VIII) | 67345 | ethyl 3-guanidino-4-methylbenzoate | C11H15N3O2 | 详情 | 详情 | |
| (IX) | 12027 | 1-(3-Pyridinyl)-1-ethanone; 1-(3-Pyridinyl)ethanone | 350-03-8 | C7H7NO | 详情 | 详情 |
| (XI) | 67347 | ethyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate | 641569-97-3 | C19H18N4O2 | 详情 | 详情 |
| (XII) | 67348 | 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid | 641569-94-0 | C17H14N4O2 | 详情 | 详情 |
合成路线2
该中间体在本合成路线中的序号：(VI)
| 【1】 Wang YL. Li J, Kansal VK, et al. 2010. Nilotinib intermediates and preparation thereof. WO 2010009402A9. |
| 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) | 38737 | ethyl 4-amino-3-methylbenzoate | 40800-65-5 | C10H13NO2 | 详情 | 详情 |
| (II) | 67345 | ethyl 3-guanidino-4-methylbenzoate | C11H15N3O2 | 详情 | 详情 | |
| (III) | 12027 | 1-(3-Pyridinyl)-1-ethanone; 1-(3-Pyridinyl)ethanone | 350-03-8 | C7H7NO | 详情 | 详情 |
| (IV) | 67346 | (Z)-3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one | C10H12N2O | 详情 | 详情 | |
| (V) | 67347 | ethyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate | 641569-97-3 | C19H18N4O2 | 详情 | 详情 |
| (VI) | 67348 | 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid | 641569-94-0 | C17H14N4O2 | 详情 | 详情 |
| (VII) | 51493 | 3-Amino-5-bromobenzotrifluoride | 54962-75-3 | C7H5BrF3N | 详情 | 详情 |
| (VIII) | 67349 | N-(3-bromo-5-(trifluoromethyl)phenyl)-4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide | C24H17BrF3N5O | 详情 | 详情 | |
| (IX) | 34070 | 5-methyl-1H-imidazole | 822-36-6 | C4H6N2 | 详情 | 详情 |
合成路线3
该中间体在本合成路线中的序号：(II)
| 【1】 Mckenna J, Shieh WC. 2007. Process for the synthesis of organic compounds. WO 2006135641. |
| 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) | 67347 | ethyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate | 641569-97-3 | C19H18N4O2 | 详情 | 详情 |
| (II) | 67348 | 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid | 641569-94-0 | C17H14N4O2 | 详情 | 详情 |
| (III) | 67344 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline | 641571-11-1 | C11H10F3N3 | 详情 | 详情 |
合成路线4
该中间体在本合成路线中的序号：(X)
| 【1】 Huang WS, Shakespeare WC. 2007. An efficient synthesis of nilotinib (AMN107). Synthesis, 14: 2121～2124. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| （XI） | 67344 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline | 641571-11-1 | C11H10F3N3 | 详情 | 详情 |
| (I) | 67350 | ethyl 4-amino-3-methylbenzoate | C10H13NO2 | 详情 | 详情 | |
| (II) | 67345 | ethyl 3-guanidino-4-methylbenzoate | C11H15N3O2 | 详情 | 详情 | |
| (III) | 47516 | (E)-3-(dimethylamino)-1-(3-pyridinyl)-2-propen-1-one | 123367-26-0 | C10H12N2O | 详情 | 详情 |
| (IV) | 67347 | ethyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate | 641569-97-3 | C19H18N4O2 | 详情 | 详情 |
| (V) | 67340 | 3-fluoro-5-(trifluoromethyl)benzonitrile | 149793-69-1 | C8H3F4N | 详情 | 详情 |
| (VI) | 34070 | 5-methyl-1H-imidazole | 822-36-6 | C4H6N2 | 详情 | 详情 |
| (VII) | 67341 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzonitrile | C12H8F3N3 | 详情 | 详情 | |
| (VIII) | 67342 | 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid | C12H9F3N2O2 | 详情 | 详情 | |
| (IX) | 67343 | tert-butyl (3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)carbamate | C16H18F3N3O2 | 详情 | 详情 | |
| (X) | 67348 | 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid | 641569-94-0 | C17H14N4O2 | 详情 | 详情 |
Extended Information