3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile

C12H13N5OS — CID 156889831

IUPAC3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
SMILESCSc1ncc2c(n1)n(C1CC(C#N)C1)c(=O)n2C
InChIInChI=1S/C12H13N5OS/c1-16-9-6-14-11(19-2)15-10(9)17(12(16)18)8-3-7(4-8)5-13/h6-8H,3-4H2,1-2H3
InChIKeyJMVAOLXBRQGJFQ-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.33
Rot. Bonds2

About 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile

3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile (PubChem CID 156889831) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
PubChem CID156889831
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
SMILESCSc1ncc2c(n1)n(C1CC(C#N)C1)c(=O)n2C
InChIInChI=1S/C12H13N5OS/c1-16-9-6-14-11(19-2)15-10(9)17(12(16)18)8-3-7(4-8)5-13/h6-8H,3-4H2,1-2H3
InChIKeyJMVAOLXBRQGJFQ-UHFFFAOYSA-N
XLogP1.33
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
CID 156889816
4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
CID 163850746
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
CID 175712462
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
2-chloro-7-methyl-9-[(7R)-4-oxaspiro[2.5]octan-7-yl]purin-8-one
CID 164544813
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile
CID 156576534
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
7-methyl-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123670

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile (CID 156889831) is 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile is CSc1ncc2c(n1)n(C1CC(C#N)C1)c(=O)n2C.
What is the InChIKey of 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The InChIKey is JMVAOLXBRQGJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-16-9-6-14-11(19-2)15-10(9)17(12(16)18)8-3-7(4-8)5-13/h6-8H,3-4H2,1-2H3.
What are the key properties of 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 156889831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).