M8Z
概要
表記: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
組成式: | C24 H30 N8 O |
電荷: | 0 |
化学式量: | 446.548 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-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]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/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | RJTDRNOTQRMDCY-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(c1)C(C)(C)C#N |
SMILES | CACTVS | 3.385 | CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N)C(C)(C)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(C)(C)C#N |