4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid

C27H19N7O4 — CID 24768058

IUPAC4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ncc(N)nn3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H19N7O4/c28-19-11-9-16(10-12-19)21-22(14-1-5-17(6-2-14)26(35)36)32-24(25-30-13-20(29)33-34-25)23(31-21)15-3-7-18(8-4-15)27(37)38/h1-13H,28H2,(H2,29,33)(H,35,36)(H,37,38)
InChIKeyXFSMKAFRZXJUNQ-UHFFFAOYSA-N
MW505.49 g/mol
LogP3.89
Rot. Bonds6

About 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid

4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid (PubChem CID 24768058) has the molecular formula C27H19N7O4 and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
PubChem CID24768058
Molecular FormulaC27H19N7O4
Molecular Weight505.49 g/mol
Exact Mass505.15
IUPAC Name4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ncc(N)nn3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H19N7O4/c28-19-11-9-16(10-12-19)21-22(14-1-5-17(6-2-14)26(35)36)32-24(25-30-13-20(29)33-34-25)23(31-21)15-3-7-18(8-4-15)27(37)38/h1-13H,28H2,(H2,29,33)(H,35,36)(H,37,38)
InChIKeyXFSMKAFRZXJUNQ-UHFFFAOYSA-N
XLogP3.89
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid (CID 24768058) is 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid is Nc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ncc(N)nn3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is XFSMKAFRZXJUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O4/c28-19-11-9-16(10-12-19)21-22(14-1-5-17(6-2-14)26(35)36)32-24(25-30-13-20(29)33-34-25)23(31-21)15-3-7-18(8-4-15)27(37)38/h1-13H,28H2,(H2,29,33)(H,35,36)(H,37,38).
What are the key properties of 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid?
4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 505.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)-6-(6-amino-1,2,4-triazin-3-yl)-5-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 24768058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).