RQE
Summary
| Name: | ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine |
| Formula: | C21 H22 N10 O |
| Formal charge: | 0 |
| Formula weight: | 430.466 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H22N10O/c1-29-12-14(10-24-29)31-13-23-18-19(22-11-17-25-15-4-2-3-5-16(15)26-17)27-21(28-20(18)31)30-6-8-32-9-7-30/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,22,27,28) |
| InChIKey | InChI | 1.06 | JFGZKHLBVCENSW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6 |
