2N6
概要
表記: | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
組成式: | C16 H14 N4 S |
電荷: | 0 |
化学式量: | 294.374 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 | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
OpenEye OEToolkits | 1.7.6 | 4-(2,4-dimethylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
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 | N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C |
InChI | InChI | 1.03 | InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20) |
InChIKey | InChI | 1.03 | LXUVFEGNZXPXCA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C |
SMILES | CACTVS | 3.370 | CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N |