4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C25H22ClFN6O — CID 146653457

IUPAC4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H22ClFN6O/c1-32(2)12-11-29-24-21(26)13-20(23(27)30-24)22-18-5-3-4-6-19(18)25(34)33(31-22)15-17-9-7-16(14-28)8-10-17/h3-10,13H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUACPVQWXIFGTBE-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.14
Rot. Bonds7

About 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653457) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653457
Molecular FormulaC25H22ClFN6O
Molecular Weight476.94 g/mol
Exact Mass476.15
IUPAC Name4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCN(C)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H22ClFN6O/c1-32(2)12-11-29-24-21(26)13-20(23(27)30-24)22-18-5-3-4-6-19(18)25(34)33(31-22)15-17-9-7-16(14-28)8-10-17/h3-10,13H,11-12,15H2,1-2H3,(H,29,30)
InChIKeyUACPVQWXIFGTBE-UHFFFAOYSA-N
XLogP4.14
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.14
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-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653457) is 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CN(C)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is UACPVQWXIFGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c1-32(2)12-11-29-24-21(26)13-20(23(27)30-24)22-18-5-3-4-6-19(18)25(34)33(31-22)15-17-9-7-16(14-28)8-10-17/h3-10,13H,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 476.94 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).