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

C20H28N8O3S — CID 177341186

IUPAC9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C20H28N8O3S/c1-25-13-16(11-22-25)32(30,31)27-9-7-14(8-10-27)23-19-21-12-17-18(24-19)28(20(29)26(17)2)15-5-3-4-6-15/h11-15H,3-10H2,1-2H3,(H,21,23,24)
InChIKeyIFGLDLOSQAKIRD-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.24
Rot. Bonds5

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

9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341186) has the molecular formula C20H28N8O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341186
Molecular FormulaC20H28N8O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C20H28N8O3S/c1-25-13-16(11-22-25)32(30,31)27-9-7-14(8-10-27)23-19-21-12-17-18(24-19)28(20(29)26(17)2)15-5-3-4-6-15/h11-15H,3-10H2,1-2H3,(H,21,23,24)
InChIKeyIFGLDLOSQAKIRD-UHFFFAOYSA-N
XLogP1.24
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341186) is 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is IFGLDLOSQAKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O3S/c1-25-13-16(11-22-25)32(30,31)27-9-7-14(8-10-27)23-19-21-12-17-18(24-19)28(20(29)26(17)2)15-5-3-4-6-15/h11-15H,3-10H2,1-2H3,(H,21,23,24).
What are the key properties of 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 460.56 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).