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

C17H26N6O4S — CID 171344335

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
SMILESCCC(CC)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C17H26N6O4S/c1-4-12(5-2)23-14-13(20-15(24)16(23)25)10-18-17(21-14)19-11-6-8-22(9-7-11)28(3,26)27/h10-12H,4-9H2,1-3H3,(H,20,24)(H,18,19,21)
InChIKeyDCQUJDIXVDRXDK-UHFFFAOYSA-N
MW410.50 g/mol
LogP0.68
Rot. Bonds6

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

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione (PubChem CID 171344335) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
PubChem CID171344335
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
SMILESCCC(CC)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C17H26N6O4S/c1-4-12(5-2)23-14-13(20-15(24)16(23)25)10-18-17(21-14)19-11-6-8-22(9-7-11)28(3,26)27/h10-12H,4-9H2,1-3H3,(H,20,24)(H,18,19,21)
InChIKeyDCQUJDIXVDRXDK-UHFFFAOYSA-N
XLogP0.68
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.68
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
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
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 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione (CID 171344335) is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione is CCC(CC)n1c(=O)c(=O)[nH]c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione?
The InChIKey is DCQUJDIXVDRXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-4-12(5-2)23-14-13(20-15(24)16(23)25)10-18-17(21-14)19-11-6-8-22(9-7-11)28(3,26)27/h10-12H,4-9H2,1-3H3,(H,20,24)(H,18,19,21).
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione?
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione has a molecular weight of 410.50 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione is sourced from PubChem (CID 171344335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).