7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one

C20H22N6O — CID 23070988

IUPAC7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(-c3ccccc3)n(C)c(=O)c21
InChIInChI=1S/C20H22N6O/c1-3-4-12-26-16-17(23-20(26)25-13-10-21-11-14-25)22-18(24(2)19(16)27)15-8-6-5-7-9-15/h5-9,21H,10-14H2,1-2H3
InChIKeySKDFHXIIRPFURH-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.23
Rot. Bonds3

About 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one

7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one (PubChem CID 23070988) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
PubChem CID23070988
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(-c3ccccc3)n(C)c(=O)c21
InChIInChI=1S/C20H22N6O/c1-3-4-12-26-16-17(23-20(26)25-13-10-21-11-14-25)22-18(24(2)19(16)27)15-8-6-5-7-9-15/h5-9,21H,10-14H2,1-2H3
InChIKeySKDFHXIIRPFURH-UHFFFAOYSA-N
XLogP1.23
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one
CID 23070925
7-but-2-ynyl-2-methoxy-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one
CID 23070821
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064
7-but-2-ynyl-2-phenoxy-8-piperazin-1-yl-1H-purin-6-one
CID 141082676
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one
CID 23070752
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
CID 22029538
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029515
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one (CID 23070988) is 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(-c3ccccc3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one?
The InChIKey is SKDFHXIIRPFURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-3-4-12-26-16-17(23-20(26)25-13-10-21-11-14-25)22-18(24(2)19(16)27)15-8-6-5-7-9-15/h5-9,21H,10-14H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one?
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one has a molecular weight of 362.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 23070988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).