A1AK7
Summary
| Name: | 2-[(4M)-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)-1H-pyrazol-1-yl]-N-methylacetamide |
| Formula: | C25 H29 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 507.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(4M)-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)-1H-pyrazol-1-yl]-N-methylacetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[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]pyrazol-1-yl]-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H29N7O3S/c1-15(2)23(17-7-6-16-5-4-8-36(34,35)21(16)9-17)31-25-19-10-20(30-24(19)27-14-28-25)18-11-29-32(12-18)13-22(33)26-3/h6-7,9-12,14-15,23H,4-5,8,13H2,1-3H3,(H,26,33)(H2,27,28,30,31)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | DSXQJBKPJALISD-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2 |
| SMILES | CACTVS | 3.385 | CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC |
