9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one

C13H19N5O3S — CID 141313276

IUPAC9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one
SMILESCCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C13H19N5O3S/c1-2-6-22(20,21)17-5-3-4-10(8-17)18-12-11(16-13(18)19)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,16,19)
InChIKeyIRKTVYFNHUEFJD-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.50
Rot. Bonds4

About 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one

9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one (PubChem CID 141313276) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one
PubChem CID141313276
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one
SMILESCCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C13H19N5O3S/c1-2-6-22(20,21)17-5-3-4-10(8-17)18-12-11(16-13(18)19)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,16,19)
InChIKeyIRKTVYFNHUEFJD-UHFFFAOYSA-N
XLogP0.50
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343229
8-Cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171345208
8-Cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171350277
8-Cyclopentyl-6-(ethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171354290
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione
CID 171354577
8-Cyclopentyl-2-(ethylamino)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171355003
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171355482
7-Methyl-9-(piperidin-4-YL)-8,9-dihydro-7H-purin-8-one
CID 53181182
N-(4-(dimethylamino)-2-(piperidin-1-yl)pyrimidin-5-yl)butane-1-sulfonamide
CID 76148106
"N-ethyl-3-(7-methyl-8-oxo-7,8-dihydro-9H-purin-9-yl)tetrahydro-1(2H)-pyridinecarboxamide"
CID 87051757
(3S)-N-cyclohexyl-3-(7-methyl-8-oxopurin-9-yl)pyrrolidine-1-carboxamide
CID 97943763
(3S)-N-ethyl-3-(7-methyl-8-oxopurin-9-yl)piperidine-1-carboxamide
CID 97943798

Frequently Asked Questions

What is the IUPAC name of 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The IUPAC name of 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one (CID 141313276) is 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one is CCCS(=O)(=O)N1CCCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one?
The InChIKey is IRKTVYFNHUEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-2-6-22(20,21)17-5-3-4-10(8-17)18-12-11(16-13(18)19)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,16,19).
What are the key properties of 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one?
9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one has a molecular weight of 325.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one is sourced from PubChem (CID 141313276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).