0S9
Summary
| Name: | 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine |
| Formula: | C20 H20 Br N7 O |
| Formal charge: | 0 |
| Formula weight: | 454.323 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.7.6 | 5-bromanyl-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N4-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27) |
| InChIKey | InChI | 1.03 | BUSNTKOLFQPMBH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1 |
| SMILES | CACTVS | 3.370 | Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4ccccc4)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4ccccc4)Br |
