7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile

C22H20N8O — CID 11441315

IUPAC7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C#N)n(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C22H20N8O/c1-2-3-10-29-19-20(27-22(29)28-11-8-25-9-12-28)26-18(14-24)30(21(19)31)15-17-7-5-4-6-16(17)13-23/h4-7,25H,8-12,15H2,1H3
InChIKeyOPSYBASGLOSUDU-UHFFFAOYSA-N
MW412.46 g/mol
LogP0.82
Rot. Bonds4

About 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile

7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile (PubChem CID 11441315) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile.

Molecular Properties

Compound Name7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
PubChem CID11441315
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2nc(C#N)n(Cc3ccccc3C#N)c(=O)c21
InChIInChI=1S/C22H20N8O/c1-2-3-10-29-19-20(27-22(29)28-11-8-25-9-12-28)26-18(14-24)30(21(19)31)15-17-7-5-4-6-16(17)13-23/h4-7,25H,8-12,15H2,1H3
InChIKeyOPSYBASGLOSUDU-UHFFFAOYSA-N
XLogP0.82
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile?
The IUPAC name of 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile (CID 11441315) is 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile.
What is the SMILES notation for 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile?
The canonical SMILES for 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile is CC#CCn1c(N2CCNCC2)nc2nc(C#N)n(Cc3ccccc3C#N)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile?
The InChIKey is OPSYBASGLOSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-2-3-10-29-19-20(27-22(29)28-11-8-25-9-12-28)26-18(14-24)30(21(19)31)15-17-7-5-4-6-16(17)13-23/h4-7,25H,8-12,15H2,1H3.
What are the key properties of 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile?
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile is sourced from PubChem (CID 11441315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).