UZ2
概要
表記: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one |
組成式: | C28 H41 N7 O |
電荷: | 0 |
化学式量: | 491.671 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.7 | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1-methyl-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C28H41N7O/c1-27(2)9-13-33(14-10-27)18-22-5-7-23(8-6-22)35-19-26(36)32(4)28(20-35)11-15-34(16-12-28)25-17-24(29-3)30-21-31-25/h5-8,17,21H,9-16,18-20H2,1-4H3,(H,29,30,31) |
InChIKey | InChI | 1.03 | QIXCWPPRGHCUNI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4 |
SMILES | CACTVS | 3.385 | CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3C)c4ccc(CN5CCC(C)(C)CC5)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(cc2)N3CC(=O)N(C4(C3)CCN(CC4)c5cc(ncn5)NC)C)C |