5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

C23H27N11O2 — CID 58106125

IUPAC5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(C)c1C#N
InChIInChI=1S/C23H27N11O2/c1-16-18(14-25)20(26-9-5-11-35-2)31-21(27-10-6-12-36-3)19(16)32-33-22-17(13-24)15-30-34(22)23-28-7-4-8-29-23/h4,7-8,15H,5-6,9-12H2,1-3H3,(H2,26,27,31)/b33-32+
InChIKeyOCHOEWLQHXIQOJ-ULIFNZDWSA-N
MW489.54 g/mol
LogP3.42
Rot. Bonds13

About 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (PubChem CID 58106125) has the molecular formula C23H27N11O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
PubChem CID58106125
Molecular FormulaC23H27N11O2
Molecular Weight489.54 g/mol
Exact Mass489.23
IUPAC Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(C)c1C#N
InChIInChI=1S/C23H27N11O2/c1-16-18(14-25)20(26-9-5-11-35-2)31-21(27-10-6-12-36-3)19(16)32-33-22-17(13-24)15-30-34(22)23-28-7-4-8-29-23/h4,7-8,15H,5-6,9-12H2,1-3H3,(H2,26,27,31)/b33-32+
InChIKeyOCHOEWLQHXIQOJ-ULIFNZDWSA-N
XLogP3.42
TPSA171.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (CID 58106125) is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is COCCCNc1nc(NCCCOC)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(C)c1C#N.
What is the InChIKey of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
The InChIKey is OCHOEWLQHXIQOJ-ULIFNZDWSA-N. The full InChI is InChI=1S/C23H27N11O2/c1-16-18(14-25)20(26-9-5-11-35-2)31-21(27-10-6-12-36-3)19(16)32-33-22-17(13-24)15-30-34(22)23-28-7-4-8-29-23/h4,7-8,15H,5-6,9-12H2,1-3H3,(H2,26,27,31)/b33-32+.
What are the key properties of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?
5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58106125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).