584

(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one

Created: 2015-08-19
Last modified:  2015-09-02

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of 584
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Chemical Component Summary

Name(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
Systematic Name (OpenEye OEToolkits)(7R)-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
FormulaC19 H23 F2 N5 O2
Molecular Weight391.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C
SMILESCACTVS3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
SMILESOpenEye OEToolkits1.9.2CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
Canonical SMILESCACTVS3.385 CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
InChIInChI1.03 InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKeyInChI1.03 DTEKTGDVSARYDS-LLVKDONJSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3604889
PubChem 44141269
ChEMBL CHEMBL3604889