4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile

C22H20N8O — CID 59424026

IUPAC4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
SMILES[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H20N8O/c1-3-4-11-29-18-19(27-22(29)28-12-9-25-10-13-28)26-21(24-2)30(20(18)31)15-17-7-5-16(14-23)6-8-17/h5-8,25H,9-13,15H2,1H3
InChIKeyVXIXPIHWRSZMOI-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.50
Rot. Bonds4

About 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile

4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile (PubChem CID 59424026) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
PubChem CID59424026
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
SMILES[C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H20N8O/c1-3-4-11-29-18-19(27-22(29)28-12-9-25-10-13-28)26-21(24-2)30(20(18)31)15-17-7-5-16(14-23)6-8-17/h5-8,25H,9-13,15H2,1H3
InChIKeyVXIXPIHWRSZMOI-UHFFFAOYSA-N
XLogP1.50
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile (CID 59424026) is 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile is [C-]#[N+]c1nc2nc(N3CCNCC3)n(CC#CC)c2c(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile?
The InChIKey is VXIXPIHWRSZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-3-4-11-29-18-19(27-22(29)28-12-9-25-10-13-28)26-21(24-2)30(20(18)31)15-17-7-5-16(14-23)6-8-17/h5-8,25H,9-13,15H2,1H3.
What are the key properties of 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile?
4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 59424026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).