4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile

C22H23N7O3 — CID 57472679

IUPAC4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C#N)cc3OC)n(C)c(=O)c21
InChIInChI=1S/C22H23N7O3/c1-4-5-10-29-18-19(25-21(29)28-11-8-24-9-12-28)26-22(27(2)20(18)30)32-16-7-6-15(14-23)13-17(16)31-3/h6-7,13,24H,8-12H2,1-3H3
InChIKeyRRDJATNQWJNHLL-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.24
Rot. Bonds5

About 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile

4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile (PubChem CID 57472679) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
PubChem CID57472679
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C#N)cc3OC)n(C)c(=O)c21
InChIInChI=1S/C22H23N7O3/c1-4-5-10-29-18-19(25-21(29)28-11-8-24-9-12-28)26-22(27(2)20(18)30)32-16-7-6-15(14-23)13-17(16)31-3/h6-7,13,24H,8-12H2,1-3H3
InChIKeyRRDJATNQWJNHLL-UHFFFAOYSA-N
XLogP1.24
TPSA110.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile?
The IUPAC name of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile (CID 57472679) is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C#N)cc3OC)n(C)c(=O)c21.
What is the InChIKey of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile?
The InChIKey is RRDJATNQWJNHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-4-5-10-29-18-19(25-21(29)28-11-8-24-9-12-28)26-22(27(2)20(18)30)32-16-7-6-15(14-23)13-17(16)31-3/h6-7,13,24H,8-12H2,1-3H3.
What are the key properties of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile?
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile has a molecular weight of 433.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile is sourced from PubChem (CID 57472679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).