ZWE

N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

Created:2023-07-06
Last modified:  2023-09-06

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count1
Bond Count42
Aromatic Bond Count16
2D diagram of ZWE
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Chemical Component Summary

NameN-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
Systematic Name (OpenEye OEToolkits)1-(2-azanylpyrimidin-5-yl)-3-[(1~{R})-1-[5,7-bis(fluoranyl)-3-methyl-1-benzofuran-2-yl]-2,2,2-tris(fluoranyl)ethyl]urea
FormulaC16 H12 F5 N5 O2
Molecular Weight401.291
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Nc1ncc(cn1)NC(=O)NC(c1oc2c(F)cc(F)cc2c1C)C(F)(F)F
SMILESCACTVS3.385Cc1c(oc2c(F)cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
Canonical SMILESCACTVS3.385 Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
InChIInChI1.06 InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
InChIKeyInChI1.06 LGPNQALKGDDVBD-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 166532451