0S7
Summary
| Name: | 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine |
| Formula: | C15 H16 Br N7 |
| Formal charge: | 0 |
| Formula weight: | 374.238 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.7.6 | 5-bromanyl-N4-(3-methyl-1H-pyrazol-5-yl)-N2-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C |
| InChI | InChI | 1.03 | InChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23) |
| InChIKey | InChI | 1.03 | UOHJGIQDKUHCQV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br |
| SMILES | CACTVS | 3.370 | Cc1cc([nH]n1)Nc2nc(NCCc3cccnc3)ncc2Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc([nH]n1)Nc2c(cnc(n2)NCCc3cccnc3)Br |
