2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile

C22H26N8O — CID 142878092

IUPAC2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1ON(Cc1ccccc1C#N)C(N(C)C)=N2
InChIInChI=1S/C22H26N8O/c1-4-5-12-29-20-19(26-22(29)28-13-10-24-11-14-28)25-21(27(2)3)30(31-20)16-18-9-7-6-8-17(18)15-23/h6-9,24H,10-14,16H2,1-3H3
InChIKeyMPWCSLHTESGPNR-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.55
Rot. Bonds4

About 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile

2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile (PubChem CID 142878092) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile
PubChem CID142878092
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1ON(Cc1ccccc1C#N)C(N(C)C)=N2
InChIInChI=1S/C22H26N8O/c1-4-5-12-29-20-19(26-22(29)28-13-10-24-11-14-28)25-21(27(2)3)30(31-20)16-18-9-7-6-8-17(18)15-23/h6-9,24H,10-14,16H2,1-3H3
InChIKeyMPWCSLHTESGPNR-UHFFFAOYSA-N
XLogP1.55
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
CID 10181799
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
2-[(3-but-2-ynyl-4-oxo-7-phenyl-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzonitrile
CID 58638478
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
1,7-bis(but-2-ynyl)-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile;hydrochloride
CID 23070899
7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one
CID 23070988
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile
CID 59424026
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752

Frequently Asked Questions

What is the IUPAC name of 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile (CID 142878092) is 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile is CC#CCn1c(N2CCNCC2)nc2c1ON(Cc1ccccc1C#N)C(N(C)C)=N2.
What is the InChIKey of 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile?
The InChIKey is MPWCSLHTESGPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-4-5-12-29-20-19(26-22(29)28-13-10-24-11-14-28)25-21(27(2)3)30(31-20)16-18-9-7-6-8-17(18)15-23/h6-9,24H,10-14,16H2,1-3H3.
What are the key properties of 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile?
2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile has a molecular weight of 418.51 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-but-2-ynyl-3-(dimethylamino)-6-piperazin-1-ylimidazo[4,5-e][1,2,4]oxadiazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 142878092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).