A0T

[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

Created: 2017-08-09
Last modified:  2017-10-25

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count54
Aromatic Bond Count12
2D diagram of A0T
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Chemical Component Summary

Name[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
Systematic Name (OpenEye OEToolkits)[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
FormulaC19 H21 F4 N5 O3
Molecular Weight443.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
SMILESOpenEye OEToolkits2.0.6CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F
Canonical SMILESCACTVS3.385 CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.6 CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F
InChIInChI1.03 InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
InChIKeyInChI1.03 XCFLWTZSJYBCPF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2178134
PubChem 58539171
ChEMBL CHEMBL2178134