8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

C17H25N5O4S — CID 91948340

IUPAC8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(S(=O)(=O)C4CCCC4)CC3)nc2n(C)c1=O
InChIInChI=1S/C17H25N5O4S/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)11-7-9-22(10-8-11)27(25,26)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKMLBZQKEXYWHDX-UHFFFAOYSA-N
MW395.49 g/mol
LogP0.41
Rot. Bonds3

About 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 91948340) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID91948340
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(S(=O)(=O)C4CCCC4)CC3)nc2n(C)c1=O
InChIInChI=1S/C17H25N5O4S/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)11-7-9-22(10-8-11)27(25,26)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3,(H,18,19)
InChIKeyKMLBZQKEXYWHDX-UHFFFAOYSA-N
XLogP0.41
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948374
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621

Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 91948340) is 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCN(S(=O)(=O)C4CCCC4)CC3)nc2n(C)c1=O.
What is the InChIKey of 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is KMLBZQKEXYWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)11-7-9-22(10-8-11)27(25,26)12-5-3-4-6-12/h11-12H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 395.49 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 91948340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).