7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile

C16H18N6O — CID 58638482

IUPAC7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2nc(C#N)n(C)c(=O)c21
InChIInChI=1S/C16H18N6O/c1-3-4-10-22-13-14(18-12(11-17)20(2)15(13)23)19-16(22)21-8-6-5-7-9-21/h5-10H2,1-2H3
InChIKeyHNNFBSZSALSAPA-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.02
Rot. Bonds2

About 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile

7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile (PubChem CID 58638482) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
PubChem CID58638482
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2nc(C#N)n(C)c(=O)c21
InChIInChI=1S/C16H18N6O/c1-3-4-10-22-13-14(18-12(11-17)20(2)15(13)23)19-16(22)21-8-6-5-7-9-21/h5-10H2,1-2H3
InChIKeyHNNFBSZSALSAPA-UHFFFAOYSA-N
XLogP1.02
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
CID 23070899
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 91466597
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 58638420
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
CID 58638235

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile?
The IUPAC name of 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile (CID 58638482) is 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile?
The canonical SMILES for 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile is CC#CCn1c(N2CCCCC2)nc2nc(C#N)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile?
The InChIKey is HNNFBSZSALSAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-3-4-10-22-13-14(18-12(11-17)20(2)15(13)23)19-16(22)21-8-6-5-7-9-21/h5-10H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile?
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile is sourced from PubChem (CID 58638482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).