A1ANU
Summary
| Name: | 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C29 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 529.653 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-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 | 5-[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]-3,3-dimethyl-1~{H}-indol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C29H31N5O3S/c1-16(2)25(19-8-7-17-6-5-11-38(36,37)24(17)13-19)34-27-20-14-23(32-26(20)30-15-31-27)18-9-10-22-21(12-18)29(3,4)28(35)33-22/h7-10,12-16,25H,5-6,11H2,1-4H3,(H,33,35)(H2,30,31,32,34)/t25-/m1/s1 |
| InChIKey | InChI | 1.06 | AZBXATZFZIBFDC-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)(C)c4c3)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)c5ccc6c(c5)C(C(=O)N6)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C |
