2XJ
Summary
| Name: | 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol |
| Synonyms: | 1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol |
| Formula: | C22 H29 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 475.627 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol |
| OpenEye OEToolkits | 1.7.6 | 1-[5-[4-[[2,6-bis(azanyl)pyrimidin-4-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]-2-methyl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(nc(N)c3)N |
| InChI | InChI | 1.03 | InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-19-10-18(23)26-21(24)27-19)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27) |
| InChIKey | InChI | 1.03 | VSEGZQPURWAQMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3 |
| SMILES | CACTVS | 3.385 | CCCc1sc(nc1CSc2cc(N)nc(N)n2)c3ccc(OC)c(OCC(C)(C)O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCC(C)(C)O)OC)CSc3cc(nc(n3)N)N |
