7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one

C15H20N6O — CID 23081911

IUPAC7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21
InChIInChI=1S/C15H20N6O/c1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3
InChIKeyAQMZQKAGTWIRJE-UHFFFAOYSA-N
MW300.37 g/mol
LogP-0.13
Rot. Bonds2

About 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one

7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one (PubChem CID 23081911) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
PubChem CID23081911
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21
InChIInChI=1S/C15H20N6O/c1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3
InChIKeyAQMZQKAGTWIRJE-UHFFFAOYSA-N
XLogP-0.13
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 5-0.13
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-1,2-dimethyl-8-piperazin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one (CID 23081911) is 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one is CC#CCn1c(N2CCNCC2)nc2nc(C)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one?
The InChIKey is AQMZQKAGTWIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c1-4-5-8-21-12-13(17-11(2)19(3)14(12)22)18-15(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3.
What are the key properties of 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one?
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one has a molecular weight of 300.37 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one is sourced from PubChem (CID 23081911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).