4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

C13H8IN5S — CID 71084896

IUPAC4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(-c2c[nH]c3ncc(I)cc23)n1
InChIInChI=1S/C13H8IN5S/c1-20-13-18-4-7(3-15)11(19-13)10-6-17-12-9(10)2-8(14)5-16-12/h2,4-6H,1H3,(H,16,17)
InChIKeyRKTURCJODWJLGE-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.22
Rot. Bonds2

About 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 71084896) has the molecular formula C13H8IN5S and a molecular weight of 393.21 g/mol. Its IUPAC name is 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID71084896
Molecular FormulaC13H8IN5S
Molecular Weight393.21 g/mol
Exact Mass392.95
IUPAC Name4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(-c2c[nH]c3ncc(I)cc23)n1
InChIInChI=1S/C13H8IN5S/c1-20-13-18-4-7(3-15)11(19-13)10-6-17-12-9(10)2-8(14)5-16-12/h2,4-6H,1H3,(H,16,17)
InChIKeyRKTURCJODWJLGE-UHFFFAOYSA-N
XLogP3.22
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpyrimidine-5-carbonitrile
CID 90160956
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142697569
2-phenylsulfanyl-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 57471655
[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide
CID 175265561
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020428
cyclohexanol;2-(methylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 143709743
2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 59414427
2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414453
2-[5-cyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]iminocyclohexane-1-carboxylic acid
CID 123876845
2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414586
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 126733576
2-[1-(4-morpholin-4-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020703

Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 71084896) is 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(-c2c[nH]c3ncc(I)cc23)n1.
What is the InChIKey of 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is RKTURCJODWJLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN5S/c1-20-13-18-4-7(3-15)11(19-13)10-6-17-12-9(10)2-8(14)5-16-12/h2,4-6H,1H3,(H,16,17).
What are the key properties of 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 393.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71084896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).