OG4

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

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

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count17
2D diagram of OG4
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Chemical Component Summary

Name3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid
Systematic Name (OpenEye OEToolkits)3-[2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]phenyl]propanoic acid
FormulaC23 H21 N5 O4
Molecular Weight431.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c14c(C(=O)NC(=N1)N)c(Cc2ccc(cc2)C(Nc3ccccc3CCC(O)=O)=O)cn4
SMILESCACTVS3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N
Canonical SMILESCACTVS3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4CCC(O)=O)c2C(=O)N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)CCC(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N
InChIInChI1.03 InChI=1S/C23H21N5O4/c24-23-27-20-19(22(32)28-23)16(12-25-20)11-13-5-7-15(8-6-13)21(31)26-17-4-2-1-3-14(17)9-10-18(29)30/h1-8,12H,9-11H2,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
InChIKeyInChI1.03 PABYCMRDFQGQKT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 139207786