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

C27H27FN6O — CID 146653455

IUPAC4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C27H27FN6O/c1-33(2)16-6-5-15-30-24-14-13-23(26(28)31-24)25-21-7-3-4-8-22(21)27(35)34(32-25)18-20-11-9-19(17-29)10-12-20/h3-4,7-14H,5-6,15-16,18H2,1-2H3,(H,30,31)
InChIKeyAEEGIGMTWBECHU-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.27
Rot. Bonds9

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

4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653455) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653455
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C27H27FN6O/c1-33(2)16-6-5-15-30-24-14-13-23(26(28)31-24)25-21-7-3-4-8-22(21)27(35)34(32-25)18-20-11-9-19(17-29)10-12-20/h3-4,7-14H,5-6,15-16,18H2,1-2H3,(H,30,31)
InChIKeyAEEGIGMTWBECHU-UHFFFAOYSA-N
XLogP4.27
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.27
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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Related Compounds

4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653476
4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653436
4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 159824065
4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653544
3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
CID 146653463
4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 9370781
ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653406
2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
CID 146653757
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
CID 146653412
4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
CID 171781835

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653455) is 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CN(C)CCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is AEEGIGMTWBECHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-33(2)16-6-5-15-30-24-14-13-23(26(28)31-24)25-21-7-3-4-8-22(21)27(35)34(32-25)18-20-11-9-19(17-29)10-12-20/h3-4,7-14H,5-6,15-16,18H2,1-2H3,(H,30,31).
What are the key properties of 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 470.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).