1QC
Summary
| Name: | N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide |
| Formula: | C21 H28 N6 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 524.68 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide |
| OpenEye OEToolkits | 1.7.6 | N-[2-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]ethyl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C |
| InChI | InChI | 1.03 | InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27) |
| InChIKey | InChI | 1.03 | VWMTUHOSEYDVPP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3 |
| SMILES | CACTVS | 3.370 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCN[S](C)(=O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)CSc3nc(cc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCNS(=O)(=O)C)OC)CSc3nc(cc(n3)N)N |
