ZRR
概要
| 表記: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol |
| 組成式: | C22 H28 N10 O |
| 電荷: | 0 |
| 化学式量: | 448.524 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 | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol |
| OpenEye OEToolkits | 2.0.7 | 3-[[5-[(4-azanylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(2-propan-2-yl-1,2,3,4-tetrazol-5-yl)phenol |
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 | CC(C)n1nc(nn1)c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c32)c1 |
| InChI | InChI | 1.06 | InChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26) |
| InChIKey | InChI | 1.06 | CNACSDYVLFCDEW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2 |
| SMILES | CACTVS | 3.385 | CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N |
