4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C25H23FN6O — CID 146653460

IUPAC4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H23FN6O/c1-31(2)14-13-28-22-12-11-21(24(26)29-22)23-19-5-3-4-6-20(19)25(33)32(30-23)16-18-9-7-17(15-27)8-10-18/h3-12H,13-14,16H2,1-2H3,(H,28,29)
InChIKeyZWGLKFFZPPEUPE-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.49
Rot. Bonds7

About 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653460) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653460
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H23FN6O/c1-31(2)14-13-28-22-12-11-21(24(26)29-22)23-19-5-3-4-6-20(19)25(33)32(30-23)16-18-9-7-17(15-27)8-10-18/h3-12H,13-14,16H2,1-2H3,(H,28,29)
InChIKeyZWGLKFFZPPEUPE-UHFFFAOYSA-N
XLogP3.49
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
2-(1-oxo-4-phenylphthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 1125223
N-(2-aminophenyl)-4-[[(6-fluoro-2-pyridinyl)amino]methyl]benzamide
CID 20786113
3-Cyano-4-(4''-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamid
CID 24864105
3-Cyano-4-phenyl-N-(6-methylpyridin-2-yl)-benzamide
CID 24965063
3-Cyano-4''-(3-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamide
CID 24965064
3-Cyano-N-(6-methylpyridin-2-yl)-4-(naphthalen-1-yl)-benzamide
CID 44158162
Methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653408
4-[[4-[5-Chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653457

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653460) is 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CN(C)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is ZWGLKFFZPPEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-31(2)14-13-28-22-12-11-21(24(26)29-22)23-19-5-3-4-6-20(19)25(33)32(30-23)16-18-9-7-17(15-27)8-10-18/h3-12H,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 442.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).