QEC
Summary
| Name: | N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine |
| Formula: | C22 H31 N7 O |
| Formal charge: | 0 |
| Formula weight: | 409.528 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}7-butyl-2-[[4-[(cyclobutylamino)methyl]-2-methoxy-phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(NCCCC)c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C22H31N7O/c1-3-4-10-24-21-20-18(26-22(23)27-21)14-29(28-20)13-16-9-8-15(11-19(16)30-2)12-25-17-6-5-7-17/h8-9,11,14,17,25H,3-7,10,12-13H2,1-2H3,(H3,23,24,26,27) |
| InChIKey | InChI | 1.06 | CGDCRWDAYYPCJB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12 |
| SMILES | CACTVS | 3.385 | CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNc1c2c(cn(n2)Cc3ccc(cc3OC)CNC4CCC4)nc(n1)N |
