9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

C22H32N8O3S — CID 177341082

IUPAC9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)CC1
InChIInChI=1S/C22H32N8O3S/c1-14-19(15(2)28(4)26-14)34(32,33)29-11-9-16(10-12-29)24-21-23-13-18-20(25-21)30(22(31)27(18)3)17-7-5-6-8-17/h13,16-17H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyHXUGCEYSLJVQOU-UHFFFAOYSA-N
MW488.62 g/mol
LogP1.86
Rot. Bonds5

About 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341082) has the molecular formula C22H32N8O3S and a molecular weight of 488.62 g/mol. Its IUPAC name is 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341082
Molecular FormulaC22H32N8O3S
Molecular Weight488.62 g/mol
Exact Mass488.23
IUPAC Name9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)CC1
InChIInChI=1S/C22H32N8O3S/c1-14-19(15(2)28(4)26-14)34(32,33)29-11-9-16(10-12-29)24-21-23-13-18-20(25-21)30(22(31)27(18)3)17-7-5-6-8-17/h13,16-17H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyHXUGCEYSLJVQOU-UHFFFAOYSA-N
XLogP1.86
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one with MolForge

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Related Compounds

N-({5-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl}methyl)propanamide
CID 86771701
7-Cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341072
9-Tert-butyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341075
7-Cyclopentyl-9-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341092
9-Cyclopentyl-7-ethyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341098
9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one
CID 177341103
9-Cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341117
9-Cyclopropyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341123
9-Cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341136
9-Cyclohexyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341137
9-Cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341153
9-Cyclopentyl-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341186

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341082) is 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)n3C)CC1.
What is the InChIKey of 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is HXUGCEYSLJVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O3S/c1-14-19(15(2)28(4)26-14)34(32,33)29-11-9-16(10-12-29)24-21-23-13-18-20(25-21)30(22(31)27(18)3)17-7-5-6-8-17/h13,16-17H,5-12H2,1-4H3,(H,23,24,25).
What are the key properties of 9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-methyl-2-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 488.62 g/mol, XLogP of 1.86, 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-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).