A1AN2
Summary
| Name: | 7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C23 H25 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 463.555 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | 6-(2-azanylpyrimidin-5-yl)-~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C23H25N7O2S/c1-13(2)20(15-6-5-14-4-3-7-33(31,32)19(14)8-15)30-22-17-9-18(29-21(17)27-12-28-22)16-10-25-23(24)26-11-16/h5-6,8-13,20H,3-4,7H2,1-2H3,(H2,24,25,26)(H2,27,28,29,30)/t20-/m1/s1 |
| InChIKey | InChI | 1.06 | JKDWQUINMIAHPJ-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N |
