A1ALR
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~,2-benzothiazine-1,1(2H)-dione |
| Formula: | C22 H25 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 451.545 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~,2-benzothiazine-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazin-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(c1ccc2CCNS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C22H25N7O2S/c1-13(2)20(15-5-4-14-6-7-26-32(30,31)19(14)8-15)28-22-17-9-18(16-10-25-29(3)11-16)27-21(17)23-12-24-22/h4-5,8-13,20,26H,6-7H2,1-3H3,(H2,23,24,27,28)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | QVUKXGBFXJCECS-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)C |
