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

C19H26N8O3S — CID 177341103

IUPAC9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4[nH]c(=O)n(C5CCCC5)c4n3)CC2)cn1
InChIInChI=1S/C19H26N8O3S/c1-25-12-15(10-21-25)31(29,30)26-8-6-13(7-9-26)22-18-20-11-16-17(24-18)27(19(28)23-16)14-4-2-3-5-14/h10-14H,2-9H2,1H3,(H,23,28)(H,20,22,24)
InChIKeyYVUNBCZWYTURNB-UHFFFAOYSA-N
MW446.54 g/mol
LogP1.23
Rot. Bonds5

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

9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one (PubChem CID 177341103) has the molecular formula C19H26N8O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one
PubChem CID177341103
Molecular FormulaC19H26N8O3S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC Name9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc4[nH]c(=O)n(C5CCCC5)c4n3)CC2)cn1
InChIInChI=1S/C19H26N8O3S/c1-25-12-15(10-21-25)31(29,30)26-8-6-13(7-9-26)22-18-20-11-16-17(24-18)27(19(28)23-16)14-4-2-3-5-14/h10-14H,2-9H2,1H3,(H,23,28)(H,20,22,24)
InChIKeyYVUNBCZWYTURNB-UHFFFAOYSA-N
XLogP1.23
TPSA130.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one?
The IUPAC name of 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one (CID 177341103) is 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one.
What is the SMILES notation for 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one?
The canonical SMILES for 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4[nH]c(=O)n(C5CCCC5)c4n3)CC2)cn1.
What is the InChIKey of 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one?
The InChIKey is YVUNBCZWYTURNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3S/c1-25-12-15(10-21-25)31(29,30)26-8-6-13(7-9-26)22-18-20-11-16-17(24-18)27(19(28)23-16)14-4-2-3-5-14/h10-14H,2-9H2,1H3,(H,23,28)(H,20,22,24).
What are the key properties of 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one?
9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one has a molecular weight of 446.54 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-7H-purin-8-one is sourced from PubChem (CID 177341103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).