Q3B
Summary
| Name: | 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea |
| Formula: | C27 H26 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 542.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[5-(7-azanyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | ABVBWRLOEHXZBY-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N |
