1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid

C21H28N6O3 — CID 58638269

IUPAC1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21
InChIInChI=1S/C21H28N6O3/c1-3-4-13-27-16-17(23-21(27)25-10-6-5-7-11-25)22-20(24(2)18(16)28)26-12-8-9-15(14-26)19(29)30/h15H,5-14H2,1-2H3,(H,29,30)
InChIKeyOKLYWVCIAUKXKY-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.44
Rot. Bonds4

About 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid

1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid (PubChem CID 58638269) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
PubChem CID58638269
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21
InChIInChI=1S/C21H28N6O3/c1-3-4-13-27-16-17(23-21(27)25-10-6-5-7-11-25)22-20(24(2)18(16)28)26-12-8-9-15(14-26)19(29)30/h15H,5-14H2,1-2H3,(H,29,30)
InChIKeyOKLYWVCIAUKXKY-UHFFFAOYSA-N
XLogP1.44
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
CID 150830367
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
(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-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911

Frequently Asked Questions

What is the IUPAC name of 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid (CID 58638269) is 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid is CC#CCn1c(N2CCCCC2)nc2nc(N3CCCC(C(=O)O)C3)n(C)c(=O)c21.
What is the InChIKey of 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is OKLYWVCIAUKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-4-13-27-16-17(23-21(27)25-10-6-5-7-11-25)22-20(24(2)18(16)28)26-12-8-9-15(14-26)19(29)30/h15H,5-14H2,1-2H3,(H,29,30).
What are the key properties of 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid?
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 58638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).