2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide

C17H28N6O3 — CID 53237793

IUPAC2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H28N6O3/c1-20-15-14(16(25)21(2)17(20)26)23(12-19-15)11-13(24)18-7-6-10-22-8-4-3-5-9-22/h12,14-15H,3-11H2,1-2H3,(H,18,24)
InChIKeyIJALPPREGTWQDO-UHFFFAOYSA-N
MW364.45 g/mol
LogP-0.46
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide (PubChem CID 53237793) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
PubChem CID53237793
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
SMILESCN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C17H28N6O3/c1-20-15-14(16(25)21(2)17(20)26)23(12-19-15)11-13(24)18-7-6-10-22-8-4-3-5-9-22/h12,14-15H,3-11H2,1-2H3,(H,18,24)
InChIKeyIJALPPREGTWQDO-UHFFFAOYSA-N
XLogP-0.46
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide (CID 53237793) is 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide is CN1C(=O)C2C(N=CN2CC(=O)NCCCN2CCCCC2)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
The InChIKey is IJALPPREGTWQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-20-15-14(16(25)21(2)17(20)26)23(12-19-15)11-13(24)18-7-6-10-22-8-4-3-5-9-22/h12,14-15H,3-11H2,1-2H3,(H,18,24).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide has a molecular weight of 364.45 g/mol, XLogP of -0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide is sourced from PubChem (CID 53237793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).