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

C17H24N6O5S — CID 171357253

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C17H24N6O5S/c1-29(26,27)22-6-2-11(3-7-22)19-17-18-10-13-14(21-17)23(16(25)15(24)20-13)12-4-8-28-9-5-12/h10-12H,2-9H2,1H3,(H,20,24)(H,18,19,21)
InChIKeyVRRQWELYQUSSNV-UHFFFAOYSA-N
MW424.48 g/mol
LogP-0.33
Rot. Bonds4

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

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione (PubChem CID 171357253) has the molecular formula C17H24N6O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione
PubChem CID171357253
Molecular FormulaC17H24N6O5S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C17H24N6O5S/c1-29(26,27)22-6-2-11(3-7-22)19-17-18-10-13-14(21-17)23(16(25)15(24)20-13)12-4-8-28-9-5-12/h10-12H,2-9H2,1H3,(H,20,24)(H,18,19,21)
InChIKeyVRRQWELYQUSSNV-UHFFFAOYSA-N
XLogP-0.33
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione (CID 171357253) is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione is CS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione?
The InChIKey is VRRQWELYQUSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O5S/c1-29(26,27)22-6-2-11(3-7-22)19-17-18-10-13-14(21-17)23(16(25)15(24)20-13)12-4-8-28-9-5-12/h10-12H,2-9H2,1H3,(H,20,24)(H,18,19,21).
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione?
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione has a molecular weight of 424.48 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-(oxan-4-yl)-5H-pteridine-6,7-dione is sourced from PubChem (CID 171357253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).