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

C22H30N8O3S — CID 177341136

IUPAC9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C3CC3)CC2)cn1
InChIInChI=1S/C22H30N8O3S/c1-27-14-18(12-24-27)34(32,33)28-10-8-15(9-11-28)25-21-23-13-19-20(26-21)30(16-4-2-3-5-16)22(31)29(19)17-6-7-17/h12-17H,2-11H2,1H3,(H,23,25,26)
InChIKeyBSLXFAYGRJTCAD-UHFFFAOYSA-N
MW486.60 g/mol
LogP2.04
Rot. Bonds6

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

9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341136) has the molecular formula C22H30N8O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341136
Molecular FormulaC22H30N8O3S
Molecular Weight486.60 g/mol
Exact Mass486.22
IUPAC Name9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C3CC3)CC2)cn1
InChIInChI=1S/C22H30N8O3S/c1-27-14-18(12-24-27)34(32,33)28-10-8-15(9-11-28)25-21-23-13-19-20(26-21)30(16-4-2-3-5-16)22(31)29(19)17-6-7-17/h12-17H,2-11H2,1H3,(H,23,25,26)
InChIKeyBSLXFAYGRJTCAD-UHFFFAOYSA-N
XLogP2.04
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[3-[4-[9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-8-oxopurin-7-yl]-2-hydroxybutoxy]-3-methylcyclopentyl]-7-methyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341160
5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 166233184
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
9-cyclopentyl-7-methyl-2-(piperidin-4-ylamino)purin-8-one
CID 177341135
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171469069
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
CID 171581906
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonyl chloride
CID 164557559
8-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 177341126
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 170444476
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352
5'-methyl-2'-[2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]spiro[cyclopentane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 169025839

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341136) is 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-cyclopropyl-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)n4C3CC3)CC2)cn1.
What is the InChIKey of 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is BSLXFAYGRJTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3S/c1-27-14-18(12-24-27)34(32,33)28-10-8-15(9-11-28)25-21-23-13-19-20(26-21)30(16-4-2-3-5-16)22(31)29(19)17-6-7-17/h12-17H,2-11H2,1H3,(H,23,25,26).
What are the key properties of 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 486.60 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).