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

C23H32N8O3S — CID 177341072

IUPAC7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C3CCC3)CC2)cn1
InChIInChI=1S/C23H32N8O3S/c1-28-15-19(13-25-28)35(33,34)29-11-9-16(10-12-29)26-22-24-14-20-21(27-22)31(18-5-2-3-6-18)23(32)30(20)17-7-4-8-17/h13-18H,2-12H2,1H3,(H,24,26,27)
InChIKeyMQYDHDJJJPRTNU-UHFFFAOYSA-N
MW500.63 g/mol
LogP2.43
Rot. Bonds6

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

7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (PubChem CID 177341072) has the molecular formula C23H32N8O3S and a molecular weight of 500.63 g/mol. Its IUPAC name is 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.

Molecular Properties

Compound Name7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
PubChem CID177341072
Molecular FormulaC23H32N8O3S
Molecular Weight500.63 g/mol
Exact Mass500.23
IUPAC Name7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C3CCC3)CC2)cn1
InChIInChI=1S/C23H32N8O3S/c1-28-15-19(13-25-28)35(33,34)29-11-9-16(10-12-29)26-22-24-14-20-21(27-22)31(18-5-2-3-6-18)23(32)30(20)17-7-4-8-17/h13-18H,2-12H2,1H3,(H,24,26,27)
InChIKeyMQYDHDJJJPRTNU-UHFFFAOYSA-N
XLogP2.43
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The IUPAC name of 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one (CID 177341072) is 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one.
What is the SMILES notation for 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The canonical SMILES for 7-cyclobutyl-9-cyclopentyl-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)n4C3CCC3)CC2)cn1.
What is the InChIKey of 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
The InChIKey is MQYDHDJJJPRTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3S/c1-28-15-19(13-25-28)35(33,34)29-11-9-16(10-12-29)26-22-24-14-20-21(27-22)31(18-5-2-3-6-18)23(32)30(20)17-7-4-8-17/h13-18H,2-12H2,1H3,(H,24,26,27).
What are the key properties of 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one?
7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one has a molecular weight of 500.63 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one is sourced from PubChem (CID 177341072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).