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

C22H26N6O2 — CID 23070821

IUPAC7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(OC)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C22H26N6O2/c1-3-4-13-27-18-19(24-21(27)26-15-11-23-12-16-26)25-22(30-2)28(20(18)29)14-10-17-8-6-5-7-9-17/h5-9,23H,10-16H2,1-2H3
InChIKeyHFIFWKUHGLCHPP-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.28
Rot. Bonds6

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

7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one (PubChem CID 23070821) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one
PubChem CID23070821
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(OC)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C22H26N6O2/c1-3-4-13-27-18-19(24-21(27)26-15-11-23-12-16-26)25-22(30-2)28(20(18)29)14-10-17-8-6-5-7-9-17/h5-9,23H,10-16H2,1-2H3
InChIKeyHFIFWKUHGLCHPP-UHFFFAOYSA-N
XLogP1.28
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one
CID 141082676
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
CID 23070899
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
7-but-2-ynyl-9-(2-phenylethyl)-6-piperazin-1-ylpurin-8-one
CID 23085297
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
3-but-2-ynyl-5-(2-phenoxyethyl)-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070656
7-ethyl-1-methyl-2-phenoxy-8-piperazin-1-ylpurin-6-one
CID 70859811

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one (CID 23070821) is 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(OC)n(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one?
The InChIKey is HFIFWKUHGLCHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-4-13-27-18-19(24-21(27)26-15-11-23-12-16-26)25-22(30-2)28(20(18)29)14-10-17-8-6-5-7-9-17/h5-9,23H,10-16H2,1-2H3.
What are the key properties of 7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one?
7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one has a molecular weight of 406.49 g/mol, XLogP of 1.28, 6 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-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 23070821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).