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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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).