9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

C21H30N8O3S — CID 177341098

IUPAC9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C21H30N8O3S/c1-3-28-18-13-22-20(25-19(18)29(21(28)30)16-6-4-5-7-16)24-15-8-10-27(11-9-15)33(31,32)17-12-23-26(2)14-17/h12-16H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyLZUADFKXUCWCTF-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.73
Rot. Bonds6

About 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341098) has the molecular formula C21H30N8O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341098
Molecular FormulaC21H30N8O3S
Molecular Weight474.59 g/mol
Exact Mass474.22
IUPAC Name9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C21H30N8O3S/c1-3-28-18-13-22-20(25-19(18)29(21(28)30)16-6-4-5-7-16)24-15-8-10-27(11-9-15)33(31,32)17-12-23-26(2)14-17/h12-16H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyLZUADFKXUCWCTF-UHFFFAOYSA-N
XLogP1.73
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341098) is 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is CCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21.
What is the InChIKey of 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is LZUADFKXUCWCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O3S/c1-3-28-18-13-22-20(25-19(18)29(21(28)30)16-6-4-5-7-16)24-15-8-10-27(11-9-15)33(31,32)17-12-23-26(2)14-17/h12-16H,3-11H2,1-2H3,(H,22,24,25).
What are the key properties of 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 474.59 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).