LXL

1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea

Created: 2015-08-28
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count64
Aromatic Bond Count18
2D diagram of LXL
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Chemical Component Summary

Name1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
SynonymsLexibulin
Systematic Name (OpenEye OEToolkits)1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
FormulaC24 H30 N6 O2
Molecular Weight434.534
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3
SMILESCACTVS3.385CCC[CH](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
SMILESOpenEye OEToolkits1.9.2CCCC(c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
Canonical SMILESCACTVS3.385 CCC[C@H](Nc1nc(ncc1C)c2ccc(NC(=O)NCC)c(OC)c2)c3cccnc3
Canonical SMILESOpenEye OEToolkits1.9.2 CCC[C@@H](c1cccnc1)Nc2c(cnc(n2)c3ccc(c(c3)OC)NC(=O)NCC)C
InChIInChI1.03 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
InChIKeyInChI1.03 MTJHLONVHHPNSI-IBGZPJMESA-N

Related Resource References

Resource NameReference
PubChem 11351021
ChEMBL CHEMBL552212
ChEBI CHEBI:95005