7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one

C21H24N6O2 — CID 58638420

IUPAC7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21
InChIInChI=1S/C21H24N6O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16/h6-7,10-11H,5,8-9,12-15H2,1-2H3
InChIKeyUYPCTCRPTLGJHE-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.12
Rot. Bonds5

About 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one

7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one (PubChem CID 58638420) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
PubChem CID58638420
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21
InChIInChI=1S/C21H24N6O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16/h6-7,10-11H,5,8-9,12-15H2,1-2H3
InChIKeyUYPCTCRPTLGJHE-UHFFFAOYSA-N
XLogP2.12
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one with MolForge

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Related Compounds

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
CID 58638235
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
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
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide
CID 58638252
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-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one (CID 58638420) is 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(OCc3ccccn3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
The InChIKey is UYPCTCRPTLGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-4-14-27-17-18(23-20(27)26-12-8-5-9-13-26)24-21(25(2)19(17)28)29-15-16-10-6-7-11-22-16/h6-7,10-11H,5,8-9,12-15H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one?
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one has a molecular weight of 392.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one is sourced from PubChem (CID 58638420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).