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

C22H32N8O4S — CID 177341117

IUPAC9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCOCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C22H32N8O4S/c1-27-15-18(13-24-27)35(32,33)28-9-7-16(8-10-28)25-21-23-14-19-20(26-21)30(17-5-3-4-6-17)22(31)29(19)11-12-34-2/h13-17H,3-12H2,1-2H3,(H,23,25,26)
InChIKeyRUOVDHKIPATNLY-UHFFFAOYSA-N
MW504.62 g/mol
LogP1.35
Rot. Bonds8

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

9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341117) has the molecular formula C22H32N8O4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341117
Molecular FormulaC22H32N8O4S
Molecular Weight504.62 g/mol
Exact Mass504.23
IUPAC Name9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCOCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21
InChIInChI=1S/C22H32N8O4S/c1-27-15-18(13-24-27)35(32,33)28-9-7-16(8-10-28)25-21-23-14-19-20(26-21)30(17-5-3-4-6-17)22(31)29(19)11-12-34-2/h13-17H,3-12H2,1-2H3,(H,23,25,26)
InChIKeyRUOVDHKIPATNLY-UHFFFAOYSA-N
XLogP1.35
TPSA129.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341117) is 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is COCCn1c(=O)n(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)c4cnn(C)c4)CC3)ncc21.
What is the InChIKey of 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is RUOVDHKIPATNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O4S/c1-27-15-18(13-24-27)35(32,33)28-9-7-16(8-10-28)25-21-23-14-19-20(26-21)30(17-5-3-4-6-17)22(31)29(19)11-12-34-2/h13-17H,3-12H2,1-2H3,(H,23,25,26).
What are the key properties of 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 504.62 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7-(2-methoxyethyl)-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).