A1ANP
Summary
| Name: | 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione |
| Formula: | C18 H21 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 371.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiopyrano[2,3-b]pyridin-7-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C18H21N5O2S/c1-11(2)15(23-17-13-7-8-19-16(13)20-10-21-17)14-6-5-12-4-3-9-26(24,25)18(12)22-14/h5-8,10-11,15H,3-4,9H2,1-2H3,(H2,19,20,21,23)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | SFIVQLRPFXQAEA-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |
