0S8
Summary
Name: | 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine |
Formula: | C16 H20 Br N7 O2 |
Formal charge: | 0 |
Formula weight: | 422.28 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine |
OpenEye OEToolkits | 1.7.6 | 5-bromanyl-N4-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC |
InChI | InChI | 1.03 | InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23) |
InChIKey | InChI | 1.03 | GRMVXENVVBTWDY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br |
SMILES | CACTVS | 3.370 | COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br |