2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione

C16H23N7O4S — CID 171354577

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCNC4)c3n2)CC1
InChIInChI=1S/C16H23N7O4S/c1-28(26,27)22-6-3-10(4-7-22)19-16-18-9-12-13(21-16)23(11-2-5-17-8-11)15(25)14(24)20-12/h9-11,17H,2-8H2,1H3,(H,20,24)(H,18,19,21)
InChIKeyQEUJAPLBDWRCOC-UHFFFAOYSA-N
MW409.47 g/mol
LogP-1.15
Rot. Bonds4

About 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione (PubChem CID 171354577) has the molecular formula C16H23N7O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione
PubChem CID171354577
Molecular FormulaC16H23N7O4S
Molecular Weight409.47 g/mol
Exact Mass409.15
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione
SMILESCS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCNC4)c3n2)CC1
InChIInChI=1S/C16H23N7O4S/c1-28(26,27)22-6-3-10(4-7-22)19-16-18-9-12-13(21-16)23(11-2-5-17-8-11)15(25)14(24)20-12/h9-11,17H,2-8H2,1H3,(H,20,24)(H,18,19,21)
InChIKeyQEUJAPLBDWRCOC-UHFFFAOYSA-N
XLogP-1.15
TPSA142.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-Cyclopentyl-2-(2,2-difluoroethylamino)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343052
8-Cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343229
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
CID 171344335
8-Cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171345208
8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171348208
8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171349420
4-[(8-cyclopentyl-6,7-dioxo-5H-pteridin-2-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171349598
8-Cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171350176
8-Cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171350277
4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171350360
5-Cyclopentyl-7-[(1-methylsulfonylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-f]pteridin-4-one
CID 171350453
8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171350617

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione (CID 171354577) is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione is CS(=O)(=O)N1CCC(Nc2ncc3[nH]c(=O)c(=O)n(C4CCNC4)c3n2)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione?
The InChIKey is QEUJAPLBDWRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O4S/c1-28(26,27)22-6-3-10(4-7-22)19-16-18-9-12-13(21-16)23(11-2-5-17-8-11)15(25)14(24)20-12/h9-11,17H,2-8H2,1H3,(H,20,24)(H,18,19,21).
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione?
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione has a molecular weight of 409.47 g/mol, XLogP of -1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pyrrolidin-3-yl-5H-pteridine-6,7-dione is sourced from PubChem (CID 171354577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).