2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile

C29H19N3O — CID 86573426

IUPAC2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(N)n2)cc1
InChIInChI=1S/C29H19N3O/c1-33-21-11-7-17(8-12-21)26-15-24(25(16-30)29(31)32-26)22-13-9-20-6-5-18-3-2-4-19-10-14-23(22)28(20)27(18)19/h2-15H,1H3,(H2,31,32)
InChIKeyMMNPXJBFRXHNOI-UHFFFAOYSA-N
MW425.49 g/mol
LogP6.78
Rot. Bonds3

About 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile

2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile (PubChem CID 86573426) has the molecular formula C29H19N3O and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile
PubChem CID86573426
Molecular FormulaC29H19N3O
Molecular Weight425.49 g/mol
Exact Mass425.15
IUPAC Name2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(N)n2)cc1
InChIInChI=1S/C29H19N3O/c1-33-21-11-7-17(8-12-21)26-15-24(25(16-30)29(31)32-26)22-13-9-20-6-5-18-3-2-4-19-10-14-23(22)28(20)27(18)19/h2-15H,1H3,(H2,31,32)
InChIKeyMMNPXJBFRXHNOI-UHFFFAOYSA-N
XLogP6.78
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile (CID 86573426) is 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)c(C#N)c(N)n2)cc1.
What is the InChIKey of 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile?
The InChIKey is MMNPXJBFRXHNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O/c1-33-21-11-7-17(8-12-21)26-15-24(25(16-30)29(31)32-26)22-13-9-20-6-5-18-3-2-4-19-10-14-23(22)28(20)27(18)19/h2-15H,1H3,(H2,31,32).
What are the key properties of 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile?
2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-methoxyphenyl)-4-pyren-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 86573426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).