8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

C18H26N6O4S — CID 171355482

IUPAC8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C18H26N6O4S/c1-2-29(27,28)23-9-7-12(8-10-23)20-18-19-11-14-15(22-18)24(13-5-3-4-6-13)17(26)16(25)21-14/h11-13H,2-10H2,1H3,(H,21,25)(H,19,20,22)
InChIKeyXSVHOVLWVODYOW-UHFFFAOYSA-N
MW422.51 g/mol
LogP0.82
Rot. Bonds5

About 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (PubChem CID 171355482) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
PubChem CID171355482
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C18H26N6O4S/c1-2-29(27,28)23-9-7-12(8-10-23)20-18-19-11-14-15(22-18)24(13-5-3-4-6-13)17(26)16(25)21-14/h11-13H,2-10H2,1H3,(H,21,25)(H,19,20,22)
InChIKeyXSVHOVLWVODYOW-UHFFFAOYSA-N
XLogP0.82
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The IUPAC name of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (CID 171355482) is 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.
What is the SMILES notation for 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The canonical SMILES for 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is CCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The InChIKey is XSVHOVLWVODYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-2-29(27,28)23-9-7-12(8-10-23)20-18-19-11-14-15(22-18)24(13-5-3-4-6-13)17(26)16(25)21-14/h11-13H,2-10H2,1H3,(H,21,25)(H,19,20,22).
What are the key properties of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione has a molecular weight of 422.51 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is sourced from PubChem (CID 171355482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).