NJD
概要
| 表記: | N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine |
| 組成式: | C21 H20 N8 O |
| 電荷: | 0 |
| 化学式量: | 400.437 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine |
| OpenEye OEToolkits | 1.7.6 | N2-(1H-indazol-5-yl)-N4-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5 |
| InChI | InChI | 1.03 | InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28) |
| InChIKey | InChI | 1.03 | NSJQROISOSHTBB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1 |
| SMILES | CACTVS | 3.385 | COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5 |
