D5P
Summary
| Name: | 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine |
| Synonyms: | 5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine |
| Formula: | C21 H24 N8 S |
| Formal charge: | 0 |
| Formula weight: | 420.534 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-(2-azanylethylsulfanyl)-3-cyclobutyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26) |
| InChIKey | InChI | 1.06 | MJACTWDJXKRKAV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1 |
| SMILES | CACTVS | 3.385 | NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN |
