OF7

[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid

Created: 2019-06-24
Last modified:  2019-10-02

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count17
2D diagram of OF7
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Chemical Component Summary

Name[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]ethanoic acid
FormulaC22 H19 N5 O4
Molecular Weight417.417
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4ccccc4CC(=O)O)N
SMILESCACTVS3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CC(O)=O)c2C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)CC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N
InChIInChI1.03 InChI=1S/C22H19N5O4/c23-22-26-19-18(21(31)27-22)15(11-24-19)9-12-5-7-13(8-6-12)20(30)25-16-4-2-1-3-14(16)10-17(28)29/h1-8,11H,9-10H2,(H,25,30)(H,28,29)(H4,23,24,26,27,31)
InChIKeyInChI1.03 NCEMLZMBZDJVMM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 139207782