V62
概要
表記: | 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide |
組成式: | C25 H32 Br2 N6 O3 |
電荷: | 0 |
化学式量: | 624.368 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 | 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-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 |
InChI | InChI | 1.03 | InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32) |
InChIKey | InChI | 1.03 | QHKXMFBRQDFRSF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br |
SMILES | CACTVS | 3.385 | Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br |