5A0
Summary
| Name: | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine |
| Synonyms: | MI-859 |
| Formula: | C17 H21 F2 N5 S2 |
| Formal charge: | 0 |
| Formula weight: | 397.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine |
| OpenEye OEToolkits | 1.9.2 | 6-[2,2-bis(fluoranyl)ethyl]-4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3 |
| InChIKey | InChI | 1.03 | CCXCUJOBJWILJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34 |
| SMILES | CACTVS | 3.385 | CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C |
