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

C16H24N6O4S — CID 171349420

IUPAC8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCCC(C)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C16H24N6O4S/c1-4-10(2)22-13-12(19-14(23)15(22)24)9-17-16(20-13)18-11-5-7-21(8-6-11)27(3,25)26/h9-11H,4-8H2,1-3H3,(H,19,23)(H,17,18,20)
InChIKeyDKGFLEPCCGIZQP-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.29
Rot. Bonds5

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

8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (PubChem CID 171349420) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
PubChem CID171349420
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESCCC(C)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C16H24N6O4S/c1-4-10(2)22-13-12(19-14(23)15(22)24)9-17-16(20-13)18-11-5-7-21(8-6-11)27(3,25)26/h9-11H,4-8H2,1-3H3,(H,19,23)(H,17,18,20)
InChIKeyDKGFLEPCCGIZQP-UHFFFAOYSA-N
XLogP0.29
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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
4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171351885

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The IUPAC name of 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (CID 171349420) is 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.
What is the SMILES notation for 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The canonical SMILES for 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is CCC(C)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The InChIKey is DKGFLEPCCGIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4S/c1-4-10(2)22-13-12(19-14(23)15(22)24)9-17-16(20-13)18-11-5-7-21(8-6-11)27(3,25)26/h9-11H,4-8H2,1-3H3,(H,19,23)(H,17,18,20).
What are the key properties of 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione has a molecular weight of 396.47 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is sourced from PubChem (CID 171349420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).