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

C21H30N8O3S — CID 177341137

IUPAC9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCCC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C21H30N8O3S/c1-26-14-17(12-23-26)33(31,32)28-10-8-15(9-11-28)24-20-22-13-18-19(25-20)29(21(30)27(18)2)16-6-4-3-5-7-16/h12-16H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyMKTOAXJFSYJCNX-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.63
Rot. Bonds5

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

9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341137) has the molecular formula C21H30N8O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341137
Molecular FormulaC21H30N8O3S
Molecular Weight474.59 g/mol
Exact Mass474.22
IUPAC Name9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCCC3)c(=O)n4C)CC2)cn1
InChIInChI=1S/C21H30N8O3S/c1-26-14-17(12-23-26)33(31,32)28-10-8-15(9-11-28)24-20-22-13-18-19(25-20)29(21(30)27(18)2)16-6-4-3-5-7-16/h12-16H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyMKTOAXJFSYJCNX-UHFFFAOYSA-N
XLogP1.63
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341137) is 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCCC3)c(=O)n4C)CC2)cn1.
What is the InChIKey of 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is MKTOAXJFSYJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O3S/c1-26-14-17(12-23-26)33(31,32)28-10-8-15(9-11-28)24-20-22-13-18-19(25-20)29(21(30)27(18)2)16-6-4-3-5-7-16/h12-16H,3-11H2,1-2H3,(H,22,24,25).
What are the key properties of 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 474.59 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).