7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione

C17H24N6O3 — CID 91090165

IUPAC7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(CCOCC)c(=O)c21
InChIInChI=1S/C17H24N6O3/c1-3-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)20-17(25)23(15(13)24)11-12-26-4-2/h18H,4,6-12H2,1-2H3,(H,20,25)
InChIKeyHFGUJHKAMLBREJ-UHFFFAOYSA-N
MW360.42 g/mol
LogP-0.64
Rot. Bonds6

About 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione

7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione (PubChem CID 91090165) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione
PubChem CID91090165
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(CCOCC)c(=O)c21
InChIInChI=1S/C17H24N6O3/c1-3-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)20-17(25)23(15(13)24)11-12-26-4-2/h18H,4,6-12H2,1-2H3,(H,20,25)
InChIKeyHFGUJHKAMLBREJ-UHFFFAOYSA-N
XLogP-0.64
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
CID 22029538
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
CID 23070697
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
CID 23070674
1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
CID 23070899
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one
CID 23070821
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029816

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione (CID 91090165) is 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2[nH]c(=O)n(CCOCC)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione?
The InChIKey is HFGUJHKAMLBREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-3-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)20-17(25)23(15(13)24)11-12-26-4-2/h18H,4,6-12H2,1-2H3,(H,20,25).
What are the key properties of 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione?
7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione has a molecular weight of 360.42 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-(2-ethoxyethyl)-8-piperazin-1-yl-3H-purine-2,6-dione is sourced from PubChem (CID 91090165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).