A1ANK
Summary
| Name: | 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C25 H25 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 487.577 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nncn2cc1)c1ccc2CCCS(=O)(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25N7O2S/c1-15(2)23(18-6-5-16-4-3-9-35(33,34)21(16)10-18)30-25-19-12-20(29-24(19)26-13-27-25)17-7-8-32-14-28-31-22(32)11-17/h5-8,10-15,23H,3-4,9H2,1-2H3,(H2,26,27,29,30)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | AFWGYYUKTDLUFR-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6CCC[S](=O)(=O)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnnc6c5 |
