920
概要
| 表記: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine |
| 組成式: | C23 H25 F N8 O |
| 電荷: | 0 |
| 化学式量: | 448.496 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 | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine |
| OpenEye OEToolkits | 1.7.6 | 4-[(1R,5S,7R)-7-azanyl-5-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoranyl-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine |
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 | Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5C(N)CC5(C)C6 |
| InChI | InChI | 1.03 | InChI=1S/C23H25FN8O/c1-11-27-7-13(8-28-11)33-22-30-20-18(14-4-12(24)5-17(26-3)19(14)29-20)21(31-22)32-9-15-16(25)6-23(15,2)10-32/h4-5,7-8,15-16,26H,6,9-10,25H2,1-3H3,(H,29,30,31)/t15-,16-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | UYSFLJHCRMWPCF-CKNGIIGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@@H]6[C@H](N)C[C@]6(C)C5)c23 |
| SMILES | CACTVS | 3.370 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6[CH](N)C[C]6(C)C5)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@@H]6[C@@H](C[C@@]6(C5)C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6C(CC6(C5)C)N |
