9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one

C11H15N5O3S — CID 141313318

IUPAC9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
SMILESCS(=O)(=O)N1CCC(n2c(=O)[nH]c3cncnc32)CC1
InChIInChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-8(3-5-15)16-10-9(14-11(16)17)6-12-7-13-10/h6-8H,2-5H2,1H3,(H,14,17)
InChIKeyLNLOZZZQLZXZEF-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.28
Rot. Bonds2

About 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one

9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one (PubChem CID 141313318) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
PubChem CID141313318
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
SMILESCS(=O)(=O)N1CCC(n2c(=O)[nH]c3cncnc32)CC1
InChIInChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-8(3-5-15)16-10-9(14-11(16)17)6-12-7-13-10/h6-8H,2-5H2,1H3,(H,14,17)
InChIKeyLNLOZZZQLZXZEF-UHFFFAOYSA-N
XLogP-0.28
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(oxan-4-yl)-7H-purin-8-one
CID 71061782
9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one
CID 95105404
9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one
CID 175848647
9-[1-(thiophene-2-carbonyl)piperidin-4-yl]-7H-purin-8-one
CID 53181148
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one
CID 10025567
9-[1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-7H-purin-8-one
CID 53181119
9-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-7H-purin-8-one
CID 53181149
(4S)-5,5-dimethyl-3-[4-(8-oxo-7H-purin-9-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71681649
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
CID 53181108
9-[(2R,4R)-5-(hydroxymethyl)-4-methyloxolan-2-yl]-7H-purin-8-one
CID 163296230

Frequently Asked Questions

What is the IUPAC name of 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one?
The IUPAC name of 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one (CID 141313318) is 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one?
The canonical SMILES for 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one is CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cncnc32)CC1.
What is the InChIKey of 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one?
The InChIKey is LNLOZZZQLZXZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-20(18,19)15-4-2-8(3-5-15)16-10-9(14-11(16)17)6-12-7-13-10/h6-8H,2-5H2,1H3,(H,14,17).
What are the key properties of 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one?
9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one has a molecular weight of 297.34 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one is sourced from PubChem (CID 141313318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).