9HR
Summary
| Name: | 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol |
| Formula: | C26 H36 F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 469.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | XUZGLJHOFPPBEF-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(C)C)ncc3c2 |
| SMILES | CACTVS | 3.385 | CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO)c3nc(NCCCCCN(C)C)ncc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)CO)NCCCCCN(C)C)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)NCCCCCN(C)C)F)O |
