F8Y

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Created: 2018-03-16
Last modified:  2018-03-28

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count46
Aromatic Bond Count12
2D diagram of F8Y
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Chemical Component Summary

Name(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Systematic Name (OpenEye OEToolkits)(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-ethyl-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one
FormulaC18 H17 F2 N5 O2
Molecular Weight373.357
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F
SMILESCACTVS3.385CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILESOpenEye OEToolkits2.0.6CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C
Canonical SMILESCACTVS3.385 CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Canonical SMILESOpenEye OEToolkits2.0.6 CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C
InChIInChI1.03 InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1
InChIKeyInChI1.03 ZPVLKVQCFYVQDJ-SNVBAGLBSA-N

Related Resource References

Resource NameReference
PubChem 132472267