7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione

C17H26N6O4 — CID 66485634

IUPAC7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
SMILESCCOCCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O4/c1-4-12(24)21-6-8-22(9-7-21)16-18-14-13(23(16)10-11-27-5-2)15(25)19-17(26)20(14)3/h4-11H2,1-3H3,(H,19,25,26)
InChIKeyHFZDZDRDKHUYAX-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.48
Rot. Bonds6

About 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione

7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione (PubChem CID 66485634) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
PubChem CID66485634
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
SMILESCCOCCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O4/c1-4-12(24)21-6-8-22(9-7-21)16-18-14-13(23(16)10-11-27-5-2)15(25)19-17(26)20(14)3/h4-11H2,1-3H3,(H,19,25,26)
InChIKeyHFZDZDRDKHUYAX-UHFFFAOYSA-N
XLogP-0.48
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(4-butanoylpiperazin-1-yl)-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 66491448
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
3-methyl-7-[(E)-3-phenylprop-2-enyl]-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione
CID 66485657
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 650364
7-ethyl-8-(4-ethylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 16812237
7-[(4-bromophenyl)methyl]-8-(4-butanoylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 66491701
8-(4-acetylpiperazin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66491458
1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 3151075
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione (CID 66485634) is 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione is CCOCCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is HFZDZDRDKHUYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-4-12(24)21-6-8-22(9-7-21)16-18-14-13(23(16)10-11-27-5-2)15(25)19-17(26)20(14)3/h4-11H2,1-3H3,(H,19,25,26).
What are the key properties of 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione?
7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 378.43 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-3-methyl-8-(4-propanoylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 66485634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).