7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione

C15H22N6O3 — CID 31310638

IUPAC7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)N1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O3/c1-11(22)20-7-4-19(5-8-20)6-9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3
InChIKeyZVYDUHIDIINXAS-UHFFFAOYSA-N
MW334.38 g/mol
LogP-1.40
Rot. Bonds3

About 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 31310638) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID31310638
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)N1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O3/c1-11(22)20-7-4-19(5-8-20)6-9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3
InChIKeyZVYDUHIDIINXAS-UHFFFAOYSA-N
XLogP-1.40
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 58493538
1,3-dimethyl-7-[2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]ethyl]purine-2,6-dione
CID 10430235
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
CID 163309791
1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
CID 51042419

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione (CID 31310638) is 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione is CC(=O)N1CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZVYDUHIDIINXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-11(22)20-7-4-19(5-8-20)6-9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3.
What are the key properties of 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 334.38 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 31310638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).