3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile

C13H15N5O3S — CID 156889816

IUPAC3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
SMILESCCn1c(=O)n(C2CC(C#N)C2)c2nc(S(C)(=O)=O)ncc21
InChIInChI=1S/C13H15N5O3S/c1-3-17-10-7-15-12(22(2,20)21)16-11(10)18(13(17)19)9-4-8(5-9)6-14/h7-9H,3-5H2,1-2H3
InChIKeyDOYIQGWGTCKTPJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.49
Rot. Bonds3

About 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile

3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile (PubChem CID 156889816) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
PubChem CID156889816
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
SMILESCCn1c(=O)n(C2CC(C#N)C2)c2nc(S(C)(=O)=O)ncc21
InChIInChI=1S/C13H15N5O3S/c1-3-17-10-7-15-12(22(2,20)21)16-11(10)18(13(17)19)9-4-8(5-9)6-14/h7-9H,3-5H2,1-2H3
InChIKeyDOYIQGWGTCKTPJ-UHFFFAOYSA-N
XLogP0.49
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(7-methyl-2-methylsulfanyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile
CID 156889831
2-amino-7-ethyl-9-(4-fluoro-5-propyloxolan-2-yl)purin-8-one
CID 156747449
2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
8-cyclohexyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 146673939
2-(2-chloro-7-methyl-8-oxopurin-9-yl)oxane-4-carbonitrile
CID 175688499
1-[(1R,5R)-3-bicyclo[3.1.0]hexanyl]-6-methylsulfonylpyrazolo[3,4-d]pyrimidine
CID 98047097
8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458757
carbanide;ethane;1-ethyl-3-(1-ethylazetidin-3-yl)imidazo[4,5-b]pyridin-2-one;tungsten
CID 157284445
2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 167237066
2-methylsulfonyl-8-(oxan-4-yl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546741
4-(2,7-dimethyl-8-oxopurin-9-yl)-1-methylcyclohexane-1-carbonitrile
CID 163850746
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile (CID 156889816) is 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile is CCn1c(=O)n(C2CC(C#N)C2)c2nc(S(C)(=O)=O)ncc21.
What is the InChIKey of 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
The InChIKey is DOYIQGWGTCKTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-3-17-10-7-15-12(22(2,20)21)16-11(10)18(13(17)19)9-4-8(5-9)6-14/h7-9H,3-5H2,1-2H3.
What are the key properties of 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile?
3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile has a molecular weight of 321.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-2-methylsulfonyl-8-oxopurin-9-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 156889816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).