7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one

C19H28N6O2 — CID 58638200

IUPAC7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(NCCOCC)n(C)c(=O)c21
InChIInChI=1S/C19H28N6O2/c1-4-6-13-25-15-16(22-19(25)24-11-8-7-9-12-24)21-18(23(3)17(15)26)20-10-14-27-5-2/h5,7-14H2,1-3H3,(H,20,21)
InChIKeySVFNZKLZFYYESX-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.59
Rot. Bonds7

About 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one (PubChem CID 58638200) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
PubChem CID58638200
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(NCCOCC)n(C)c(=O)c21
InChIInChI=1S/C19H28N6O2/c1-4-6-13-25-15-16(22-19(25)24-11-8-7-9-12-24)21-18(23(3)17(15)26)20-10-14-27-5-2/h5,7-14H2,1-3H3,(H,20,21)
InChIKeySVFNZKLZFYYESX-UHFFFAOYSA-N
XLogP1.59
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate
CID 23070674
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
CID 158888244
(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
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
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-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
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one (CID 58638200) is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(NCCOCC)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one?
The InChIKey is SVFNZKLZFYYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-4-6-13-25-15-16(22-19(25)24-11-8-7-9-12-24)21-18(23(3)17(15)26)20-10-14-27-5-2/h5,7-14H2,1-3H3,(H,20,21).
What are the key properties of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one?
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one has a molecular weight of 372.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one is sourced from PubChem (CID 58638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).