2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile

C25H20N4O — CID 69088776

IUPAC2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1c(N2CCNCC2)ccnc1C(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C25H20N4O/c26-18-22-23(29-16-14-27-15-17-29)12-13-28-24(22)25(30)21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9,12-13,27H,14-17H2
InChIKeyWRGBGTVINFVZQN-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.99
Rot. Bonds3

About 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile

2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile (PubChem CID 69088776) has the molecular formula C25H20N4O and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile
PubChem CID69088776
Molecular FormulaC25H20N4O
Molecular Weight392.46 g/mol
Exact Mass392.16
IUPAC Name2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1c(N2CCNCC2)ccnc1C(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C25H20N4O/c26-18-22-23(29-16-14-27-15-17-29)12-13-28-24(22)25(30)21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9,12-13,27H,14-17H2
InChIKeyWRGBGTVINFVZQN-UHFFFAOYSA-N
XLogP2.99
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

n-(2-Aminophenyl)-4-{3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}benzamide
CID 11619076
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
2-[4-(2-methyl-4-pyridinyl)phenyl]-4-oxo-1H-1,6-naphthyridine-3-carbonitrile
CID 57396593
2-[4-(2-ethylphenyl)phenyl]-4-oxo-1H-1,6-naphthyridine-3-carbonitrile
CID 57400027
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-benzamide
CID 10344522
3-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
CID 16041481
N-[4-(4-phenylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
CID 57873522
N-[4-[(3S,4S,5R)-3-amino-4-cyano-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72550500
4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
CID 44569919
2-[[1-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzonitrile
CID 44569920
2-[4-(2-cyanophenyl)phenyl]-4-oxo-1H-1,6-naphthyridine-3-carbonitrile
CID 57394826
2-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-1H-1,6-naphthyridine-3-carbonitrile
CID 57398367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile (CID 69088776) is 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile is N#Cc1c(N2CCNCC2)ccnc1C(=O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile?
The InChIKey is WRGBGTVINFVZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O/c26-18-22-23(29-16-14-27-15-17-29)12-13-28-24(22)25(30)21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9,12-13,27H,14-17H2.
What are the key properties of 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile?
2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethynyl)benzoyl]-4-piperazin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 69088776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).