XXV
概要
表記: | 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide |
組成式: | C19 H22 N6 O3 S |
電荷: | 0 |
化学式量: | 414.481 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 | 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide |
OpenEye OEToolkits | 2.0.7 | 1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropane-1-sulfonamide |
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 | C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C |
InChI | InChI | 1.03 | InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | XKCQCSLVYCUDFM-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O |
SMILES | CACTVS | 3.385 | C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(=O)(=O)N |