G54
概要
| 表記: | [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide |
| 組成式: | C17 H15 N5 |
| 電荷: | 0 |
| 化学式量: | 289.335 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 | [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-1-methyl-6-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide |
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 | n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3cc4 |
| InChI | InChI | 1.03 | InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | PTCVBQDKOCSZKC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N |
| SMILES | CACTVS | 3.385 | C[C]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N |
