1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride

C18H20ClN7O — CID 23070899

IUPAC1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
SMILESCC#CCn1c(C#N)nc2nc(N3CCNCC3)n(CC#CC)c2c1=O.Cl
InChIInChI=1S/C18H19N7O.ClH/c1-3-5-9-24-14(13-19)21-16-15(17(24)26)25(10-6-4-2)18(22-16)23-11-7-20-8-12-23;/h20H,7-12H2,1-2H3;1H
InChIKeyUDFMMMFFMFQLNS-UHFFFAOYSA-N
MW385.86 g/mol
LogP0.34
Rot. Bonds3

About 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride

1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride (PubChem CID 23070899) has the molecular formula C18H20ClN7O and a molecular weight of 385.86 g/mol. Its IUPAC name is 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
PubChem CID23070899
Molecular FormulaC18H20ClN7O
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
SMILESCC#CCn1c(C#N)nc2nc(N3CCNCC3)n(CC#CC)c2c1=O.Cl
InChIInChI=1S/C18H19N7O.ClH/c1-3-5-9-24-14(13-19)21-16-15(17(24)26)25(10-6-4-2)18(22-16)23-11-7-20-8-12-23;/h20H,7-12H2,1-2H3;1H
InChIKeyUDFMMMFFMFQLNS-UHFFFAOYSA-N
XLogP0.34
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
CID 59424026
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
CID 22029538
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride?
The IUPAC name of 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride (CID 23070899) is 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride?
The canonical SMILES for 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride is CC#CCn1c(C#N)nc2nc(N3CCNCC3)n(CC#CC)c2c1=O.Cl.
What is the InChIKey of 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride?
The InChIKey is UDFMMMFFMFQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O.ClH/c1-3-5-9-24-14(13-19)21-16-15(17(24)26)25(10-6-4-2)18(22-16)23-11-7-20-8-12-23;/h20H,7-12H2,1-2H3;1H.
What are the key properties of 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride?
1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride has a molecular weight of 385.86 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 23070899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).