5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile

C21H16N12 — CID 58106167

IUPAC5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile
SMILESCNc1nc(Nc2ccncc2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C21H16N12/c1-13-16(11-23)18(29-15-4-8-25-9-5-15)30-19(24-2)17(13)31-32-20-14(10-22)12-28-33(20)21-26-6-3-7-27-21/h3-9,12H,1-2H3,(H2,24,25,29,30)/b32-31+
InChIKeyVDOPPAUWTYLGHF-QNEJGDQOSA-N
MW436.44 g/mol
LogP3.70
Rot. Bonds6

About 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile

5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile (PubChem CID 58106167) has the molecular formula C21H16N12 and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile
PubChem CID58106167
Molecular FormulaC21H16N12
Molecular Weight436.44 g/mol
Exact Mass436.16
IUPAC Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile
SMILESCNc1nc(Nc2ccncc2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C21H16N12/c1-13-16(11-23)18(29-15-4-8-25-9-5-15)30-19(24-2)17(13)31-32-20-14(10-22)12-28-33(20)21-26-6-3-7-27-21/h3-9,12H,1-2H3,(H2,24,25,29,30)/b32-31+
InChIKeyVDOPPAUWTYLGHF-QNEJGDQOSA-N
XLogP3.70
TPSA165.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile (CID 58106167) is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile is CNc1nc(Nc2ccncc2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1.
What is the InChIKey of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile?
The InChIKey is VDOPPAUWTYLGHF-QNEJGDQOSA-N. The full InChI is InChI=1S/C21H16N12/c1-13-16(11-23)18(29-15-4-8-25-9-5-15)30-19(24-2)17(13)31-32-20-14(10-22)12-28-33(20)21-26-6-3-7-27-21/h3-9,12H,1-2H3,(H2,24,25,29,30)/b32-31+.
What are the key properties of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile?
5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile has a molecular weight of 436.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-(pyridin-4-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 58106167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).