A1ANL
Summary
| Name: | 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide |
| Formula: | C27 H31 N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 569.696 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-~{N}-(2-hydroxyethyl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCNS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C27H31N5O5S2/c1-17(2)25(20-6-5-19-4-3-13-38(34,35)24(19)14-20)32-27-22-15-23(31-26(22)28-16-29-27)18-7-9-21(10-8-18)39(36,37)30-11-12-33/h5-10,14-17,25,30,33H,3-4,11-13H2,1-2H3,(H2,28,29,31,32)/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | VZJNPQLAERMJHF-VWLOTQADSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(=O)NCCO)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)c5ccc(cc5)S(=O)(=O)NCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO |
