5JR
概要
表記: | N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide |
組成式: | C33 H42 N8 O5 |
電荷: | 0 |
化学式量: | 630.737 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 | ~{N}-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4~{H}-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide |
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/C33H42N8O5/c1-5-29(42)35-27-10-7-8-11-28(27)36-32-34-21-23-22-41(24-18-25(45-3)20-26(19-24)46-4)33(44)40(31(23)37-32)13-9-12-38-14-16-39(17-15-38)30(43)6-2/h7-8,10-11,18-21H,5-6,9,12-17,22H2,1-4H3,(H,35,42)(H,34,36,37) |
InChIKey | InChI | 1.03 | YKUVMKFEISXAJC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccccc1Nc2ncc3c(n2)N(C(=O)N(C3)c4cc(cc(c4)OC)OC)CCCN5CCN(CC5)C(=O)CC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccccc1Nc2ncc3c(n2)N(C(=O)N(C3)c4cc(cc(c4)OC)OC)CCCN5CCN(CC5)C(=O)CC |