LXL
Summary
| Name: | 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea |
| Synonyms: | Lexibulin |
| Formula: | C24 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 434.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea |
| OpenEye OEToolkits | 1.9.2 | 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3 |
| InChI | InChI | 1.03 | InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | MTJHLONVHHPNSI-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3 |
| SMILES | CACTVS | 3.385 | CCC[CH](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCC(c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C |
