A1AL1
Summary
| Name: | 7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| Formula: | C17 H21 Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 380.892 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}4-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-5-chloranyl-pyrimidine-4,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc(N)c1Cl)c1ccc2CCCS(=O)(=O)c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C17H21ClN4O2S/c1-10(2)15(22-17-14(18)16(19)20-9-21-17)12-6-5-11-4-3-7-25(23,24)13(11)8-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H3,19,20,21,22)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | JQPBTWZBAYATTH-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl |
