DVD
概要
| 表記: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| 組成式: | C27 H25 N7 O3 S |
| 電荷: | 0 |
| 化学式量: | 527.597 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-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxidanylidene-1~{H}-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide |
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 | C6n5c(cc(NC4=CC(c1c(c(ccc1)NC(c3cc2c(cccc2)s3)=O)CO)=NNC4=O)n5)CN(C6)C |
| InChI | InChI | 1.03 | InChI=1S/C27H25N7O3S/c1-33-9-10-34-17(14-33)12-25(32-34)28-22-13-21(30-31-26(22)36)18-6-4-7-20(19(18)15-35)29-27(37)24-11-16-5-2-3-8-23(16)38-24/h2-8,11-13,35H,9-10,14-15H2,1H3,(H,29,37)(H,31,36)(H,28,30,32) |
| InChIKey | InChI | 1.03 | OVVJBKJSJVGGOF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1 |
| SMILES | CACTVS | 3.385 | CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CO)cc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CO)NC(=O)c5cc6ccccc6s5)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CO)NC(=O)c5cc6ccccc6s5)C1 |
