5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile

C20H19N11S — CID 58106152

IUPAC5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile
SMILESCNc1nc(N2CCSCC2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C20H19N11S/c1-13-15(11-22)19(30-6-8-32-9-7-30)27-17(23-2)16(13)28-29-18-14(10-21)12-26-31(18)20-24-4-3-5-25-20/h3-5,12H,6-9H2,1-2H3,(H,23,27)/b29-28+
InChIKeyFYVVMJLYUIMRQG-ZQHSETAFSA-N
MW445.52 g/mol
LogP3.12
Rot. Bonds5

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

5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile (PubChem CID 58106152) has the molecular formula C20H19N11S and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile
PubChem CID58106152
Molecular FormulaC20H19N11S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile
SMILESCNc1nc(N2CCSCC2)c(C#N)c(C)c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C20H19N11S/c1-13-15(11-22)19(30-6-8-32-9-7-30)27-17(23-2)16(13)28-29-18-14(10-21)12-26-31(18)20-24-4-3-5-25-20/h3-5,12H,6-9H2,1-2H3,(H,23,27)/b29-28+
InChIKeyFYVVMJLYUIMRQG-ZQHSETAFSA-N
XLogP3.12
TPSA144.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-thiomorpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile (CID 58106152) is 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile is CNc1nc(N2CCSCC2)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-thiomorpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is FYVVMJLYUIMRQG-ZQHSETAFSA-N. The full InChI is InChI=1S/C20H19N11S/c1-13-15(11-22)19(30-6-8-32-9-7-30)27-17(23-2)16(13)28-29-18-14(10-21)12-26-31(18)20-24-4-3-5-25-20/h3-5,12H,6-9H2,1-2H3,(H,23,27)/b29-28+.
What are the key properties of 5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile?
5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)-2-thiomorpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 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-thiomorpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 58106152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).