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

C25H23FN6O — CID 146653423

IUPAC4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H23FN6O/c1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h3-12,28H,2,13-14,16H2,1H3,(H,29,30)
InChIKeyYAYNYQCEQOXBNO-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.54
Rot. Bonds8

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

4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653423) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653423
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H23FN6O/c1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h3-12,28H,2,13-14,16H2,1H3,(H,29,30)
InChIKeyYAYNYQCEQOXBNO-UHFFFAOYSA-N
XLogP3.54
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 92045137
CID 92045137
CID 25132952
CID 25132952
CID 145949586
CID 145949586
CID 145951891
CID 145951891
CID 1125223
CID 1125223
CID 20786113
CID 20786113
CID 24864105
CID 24864105
CID 24965063
CID 24965063
CID 24965064
CID 24965064
CID 44158162
CID 44158162
CID 146653408
CID 146653408
CID 146653457
CID 146653457

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653423) is 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is YAYNYQCEQOXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h3-12,28H,2,13-14,16H2,1H3,(H,29,30).
What are the key properties of 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 442.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).