2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile

C21H15N5O2 — CID 177295555

IUPAC2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(O)c(O)c2)cc(-c2ccc(-n3ccnc3)cc2)nc1N
InChIInChI=1S/C21H15N5O2/c22-11-17-16(14-3-6-19(27)20(28)9-14)10-18(25-21(17)23)13-1-4-15(5-2-13)26-8-7-24-12-26/h1-10,12,27-28H,(H2,23,25)
InChIKeyYIRBLMXJTZYNNN-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.47
Rot. Bonds3

About 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile

2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile (PubChem CID 177295555) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile
PubChem CID177295555
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(O)c(O)c2)cc(-c2ccc(-n3ccnc3)cc2)nc1N
InChIInChI=1S/C21H15N5O2/c22-11-17-16(14-3-6-19(27)20(28)9-14)10-18(25-21(17)23)13-1-4-15(5-2-13)26-8-7-24-12-26/h1-10,12,27-28H,(H2,23,25)
InChIKeyYIRBLMXJTZYNNN-UHFFFAOYSA-N
XLogP3.47
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile (CID 177295555) is 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile is N#Cc1c(-c2ccc(O)c(O)c2)cc(-c2ccc(-n3ccnc3)cc2)nc1N.
What is the InChIKey of 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile?
The InChIKey is YIRBLMXJTZYNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-11-17-16(14-3-6-19(27)20(28)9-14)10-18(25-21(17)23)13-1-4-15(5-2-13)26-8-7-24-12-26/h1-10,12,27-28H,(H2,23,25).
What are the key properties of 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile?
2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dihydroxyphenyl)-6-(4-imidazol-1-ylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 177295555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).