K0B
Summary
| Name: | ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine |
| Formula: | C27 H22 F2 N8 O |
| Formal charge: | 0 |
| Formula weight: | 512.513 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H22F2N8O/c28-19-7-8-20-23(22(19)29)33-21(32-20)14-30-25-24-26(35-27(34-25)36-9-11-38-12-10-36)37(15-31-24)18-6-5-16-3-1-2-4-17(16)13-18/h1-8,13,15H,9-12,14H2,(H,32,33)(H,30,34,35) |
| InChIKey | InChI | 1.03 | DOPHVIBXJOSQHB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F |
| SMILES | CACTVS | 3.385 | Fc1ccc2[nH]c(CNc3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)nc2c1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)n3cnc4c3nc(nc4NCc5[nH]c6ccc(c(c6n5)F)F)N7CCOCC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)n3cnc4c3nc(nc4NCc5[nH]c6ccc(c(c6n5)F)F)N7CCOCC7 |
