2Y1
Summary
| Name: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine |
| Synonyms: | 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine |
| Formula: | C21 H26 F N5 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 463.592 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine |
| OpenEye OEToolkits | 1.7.6 | 2-[(1R)-1-[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)C(Sc3nc(N)cc(n3)N)C |
| InChI | InChI | 1.03 | InChI=1S/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | MGRJEGAUWXSZGM-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3 |
| SMILES | CACTVS | 3.385 | CCCc1sc(nc1[CH](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N |
