3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile

C26H23N7O — CID 59484871

IUPAC3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2
InChIKeyJZOQPJAGEQMHHJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.70
Rot. Bonds5

About 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 59484871) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
PubChem CID59484871
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2
InChIKeyJZOQPJAGEQMHHJ-UHFFFAOYSA-N
XLogP2.70
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
3-[6-oxo-1-[[3-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile;hydrate;hydrochloride
CID 66983511
3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 25173214
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
3-[3-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]triazolo[4,5-d]pyrimidin-5-yl]benzonitrile
CID 46179078
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601
3-[6-oxo-1-[[3-[5-(2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 71039093
[3-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]phenyl]methyl methanesulfonate
CID 171637177
3-[1-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68509959
ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 159762147
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
3-[1-[[3-[5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 171637109

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 59484871) is 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is JZOQPJAGEQMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2.
What are the key properties of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 449.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 59484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).