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'}

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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).