7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one

C21H24N6O — CID 23085297

IUPAC7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(CCc2ccccc2)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C21H24N6O/c1-2-3-12-26-18-19(25-14-10-22-11-15-25)23-16-24-20(18)27(21(26)28)13-9-17-7-5-4-6-8-17/h4-8,16,22H,9-15H2,1H3
InChIKeyJXJUDTSQASWILR-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.27
Rot. Bonds5

About 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one

7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one (PubChem CID 23085297) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one
PubChem CID23085297
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(CCc2ccccc2)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C21H24N6O/c1-2-3-12-26-18-19(25-14-10-22-11-15-25)23-16-24-20(18)27(21(26)28)13-9-17-7-5-4-6-8-17/h4-8,16,22H,9-15H2,1H3
InChIKeyJXJUDTSQASWILR-UHFFFAOYSA-N
XLogP1.27
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one?
The IUPAC name of 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one (CID 23085297) is 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one.
What is the SMILES notation for 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one?
The canonical SMILES for 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one is CC#CCn1c(=O)n(CCc2ccccc2)c2ncnc(N3CCNCC3)c21.
What is the InChIKey of 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one?
The InChIKey is JXJUDTSQASWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-2-3-12-26-18-19(25-14-10-22-11-15-25)23-16-24-20(18)27(21(26)28)13-9-17-7-5-4-6-8-17/h4-8,16,22H,9-15H2,1H3.
What are the key properties of 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one?
7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one has a molecular weight of 376.46 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one is sourced from PubChem (CID 23085297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).