9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

C23H34N8O4S — CID 177341153

IUPAC9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCOCCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C23H34N8O4S/c1-28-16-19(14-25-28)36(33,34)29-11-8-17(9-12-29)26-22-24-15-20-21(27-22)31(18-6-3-4-7-18)23(32)30(20)10-5-13-35-2/h14-18H,3-13H2,1-2H3,(H,24,26,27)
InChIKeyLUAAHAXQLMUUBD-UHFFFAOYSA-N
MW518.64 g/mol
LogP1.74
Rot. Bonds9

About 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one

9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341153) has the molecular formula C23H34N8O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341153
Molecular FormulaC23H34N8O4S
Molecular Weight518.64 g/mol
Exact Mass518.24
IUPAC Name9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCOCCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C23H34N8O4S/c1-28-16-19(14-25-28)36(33,34)29-11-8-17(9-12-29)26-22-24-15-20-21(27-22)31(18-6-3-4-7-18)23(32)30(20)10-5-13-35-2/h14-18H,3-13H2,1-2H3,(H,24,26,27)
InChIKeyLUAAHAXQLMUUBD-UHFFFAOYSA-N
XLogP1.74
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341153) is 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is COCCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21.
What is the InChIKey of 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is LUAAHAXQLMUUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O4S/c1-28-16-19(14-25-28)36(33,34)29-11-8-17(9-12-29)26-22-24-15-20-21(27-22)31(18-6-3-4-7-18)23(32)30(20)10-5-13-35-2/h14-18H,3-13H2,1-2H3,(H,24,26,27).
What are the key properties of 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 518.64 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7-(3-methoxypropyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).