A1AMG
Summary
| Name: | N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| Formula: | C23 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 453.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]cc(C(=O)NC3CC3)c21)c1ccc2CCCS(=O)(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C23H27N5O3S/c1-13(2)20(15-6-5-14-4-3-9-32(30,31)18(14)10-15)28-22-19-17(23(29)27-16-7-8-16)11-24-21(19)25-12-26-22/h5-6,10-13,16,20H,3-4,7-9H2,1-2H3,(H,27,29)(H2,24,25,26,28)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | FGTMEWMCYMGHFR-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5 |
