2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide

C22H22BrN5O — CID 41078004

IUPAC2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nn2)CC1
InChIInChI=1S/C22H22BrN5O/c1-27-12-14-28(15-13-27)21-11-10-20(25-26-21)16-6-8-17(9-7-16)24-22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,29)
InChIKeyXVLRRGWNEOLRRB-UHFFFAOYSA-N
MW452.36 g/mol
LogP3.91
Rot. Bonds4

About 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide

2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide (PubChem CID 41078004) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
PubChem CID41078004
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC Name2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nn2)CC1
InChIInChI=1S/C22H22BrN5O/c1-27-12-14-28(15-13-27)21-11-10-20(25-26-21)16-6-8-17(9-7-16)24-22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,29)
InChIKeyXVLRRGWNEOLRRB-UHFFFAOYSA-N
XLogP3.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 16800087
2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077662
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
2-fluoro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593284
2-bromo-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077570
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 43992993
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
2-benzoyl-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 121046314
2-(2-chlorophenyl)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992928
1-(furan-2-yl)-3-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
CID 43992997
2-(2-methoxyphenoxy)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992910
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 41089339

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide (CID 41078004) is 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide is CN1CCN(c2ccc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nn2)CC1.
What is the InChIKey of 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The InChIKey is XVLRRGWNEOLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-27-12-14-28(15-13-27)21-11-10-20(25-26-21)16-6-8-17(9-7-16)24-22(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,29).
What are the key properties of 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide has a molecular weight of 452.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 41078004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).