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

C26H25FN6O — CID 146653454

IUPAC4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C26H25FN6O/c1-32(2)15-5-14-29-23-13-12-22(25(27)30-23)24-20-6-3-4-7-21(20)26(34)33(31-24)17-19-10-8-18(16-28)9-11-19/h3-4,6-13H,5,14-15,17H2,1-2H3,(H,29,30)
InChIKeyXHZBLTYNPSMWEK-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.88
Rot. Bonds8

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

4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653454) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653454
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C26H25FN6O/c1-32(2)15-5-14-29-23-13-12-22(25(27)30-23)24-20-6-3-4-7-21(20)26(34)33(31-24)17-19-10-8-18(16-28)9-11-19/h3-4,6-13H,5,14-15,17H2,1-2H3,(H,29,30)
InChIKeyXHZBLTYNPSMWEK-UHFFFAOYSA-N
XLogP3.88
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653454) is 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CN(C)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is XHZBLTYNPSMWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-32(2)15-5-14-29-23-13-12-22(25(27)30-23)24-20-6-3-4-7-21(20)26(34)33(31-24)17-19-10-8-18(16-28)9-11-19/h3-4,6-13H,5,14-15,17H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[3-(dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).