5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one

C18H24N8O3S — CID 171350453

IUPAC5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)c2nncn23)CC1
InChIInChI=1S/C18H24N8O3S/c1-30(28,29)24-8-6-12(7-9-24)21-18-19-10-14-15(22-18)26(13-4-2-3-5-13)17(27)16-23-20-11-25(14)16/h10-13H,2-9H2,1H3,(H,19,21,22)
InChIKeySRIXKZWQAHZUAN-UHFFFAOYSA-N
MW432.51 g/mol
LogP0.79
Rot. Bonds4

About 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one

5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one (PubChem CID 171350453) has the molecular formula C18H24N8O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one.

Molecular Properties

Compound Name5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
PubChem CID171350453
Molecular FormulaC18H24N8O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)c2nncn23)CC1
InChIInChI=1S/C18H24N8O3S/c1-30(28,29)24-8-6-12(7-9-24)21-18-19-10-14-15(22-18)26(13-4-2-3-5-13)17(27)16-23-20-11-25(14)16/h10-13H,2-9H2,1H3,(H,19,21,22)
InChIKeySRIXKZWQAHZUAN-UHFFFAOYSA-N
XLogP0.79
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one?
The IUPAC name of 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one (CID 171350453) is 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one.
What is the SMILES notation for 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one?
The canonical SMILES for 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one is CS(=O)(=O)N1CCC(Nc2ncc3c(n2)n(C2CCCC2)c(=O)c2nncn23)CC1.
What is the InChIKey of 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one?
The InChIKey is SRIXKZWQAHZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3S/c1-30(28,29)24-8-6-12(7-9-24)21-18-19-10-14-15(22-18)26(13-4-2-3-5-13)17(27)16-23-20-11-25(14)16/h10-13H,2-9H2,1H3,(H,19,21,22).
What are the key properties of 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one?
5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one has a molecular weight of 432.51 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one is sourced from PubChem (CID 171350453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).