1RJ
Summary
| Name: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide |
| Formula: | C18 H18 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 339.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[(1~{S})-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | RBMOLIOJAWRTIV-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3 |
| SMILES | CACTVS | 3.385 | CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N |
