6AY
Summary
| Name: | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Formula: | C13 H12 Cl N5 |
| Formal charge: | 0 |
| Formula weight: | 273.721 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[(4-chlorophenyl)methyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(Cl)ccc1CNc2c3c(ncn2)n(C)nc3 |
| InChI | InChI | 1.03 | InChI=1S/C13H12ClN5/c1-19-13-11(7-18-19)12(16-8-17-13)15-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17) |
| InChIKey | InChI | 1.03 | JMHQWHUUDRUTPU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12 |
| SMILES | CACTVS | 3.385 | Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)Cl |
