A1AOC
Summary
| Name: | 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C23 H26 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 450.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-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-methylpyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C23H26N6O2S/c1-14(2)21(16-7-6-15-5-4-8-32(30,31)20(15)9-16)28-23-18-10-19(17-11-26-29(3)12-17)27-22(18)24-13-25-23/h6-7,9-14,21H,4-5,8H2,1-3H3,(H2,24,25,27,28)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | VEHUOEZZWMFMSY-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)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)c5cnn(c5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
