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

C25H22BrN5O3 — CID 41077653

IUPAC6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)c3)nn2)CC1
InChIInChI=1S/C25H22BrN5O3/c1-30-9-11-31(12-10-30)23-8-6-21(28-29-23)16-3-2-4-19(14-16)27-24(32)20-15-17-13-18(26)5-7-22(17)34-25(20)33/h2-8,13-15H,9-12H2,1H3,(H,27,32)
InChIKeyIXZINMMQQJQGDO-UHFFFAOYSA-N
MW520.39 g/mol
LogP4.02
Rot. Bonds4

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

6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide (PubChem CID 41077653) has the molecular formula C25H22BrN5O3 and a molecular weight of 520.39 g/mol. Its IUPAC name is 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
PubChem CID41077653
Molecular FormulaC25H22BrN5O3
Molecular Weight520.39 g/mol
Exact Mass519.09
IUPAC Name6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)c3)nn2)CC1
InChIInChI=1S/C25H22BrN5O3/c1-30-9-11-31(12-10-30)23-8-6-21(28-29-23)16-3-2-4-19(14-16)27-24(32)20-15-17-13-18(26)5-7-22(17)34-25(20)33/h2-8,13-15H,9-12H2,1H3,(H,27,32)
InChIKeyIXZINMMQQJQGDO-UHFFFAOYSA-N
XLogP4.02
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
CID 43991325
2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077662
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
6-bromo-2-oxo-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]chromene-3-carboxamide
CID 16873405
6-bromo-3-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazine-1-carbonyl]chromen-2-one
CID 41233205
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
N-[3-(6-methoxypyridazin-3-yl)phenyl]-2-oxochromene-3-carboxamide
CID 7593527
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
CID 41077615
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide (CID 41077653) is 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide is CN1CCN(c2ccc(-c3cccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)c3)nn2)CC1.
What is the InChIKey of 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide?
The InChIKey is IXZINMMQQJQGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3/c1-30-9-11-31(12-10-30)23-8-6-21(28-29-23)16-3-2-4-19(14-16)27-24(32)20-15-17-13-18(26)5-7-22(17)34-25(20)33/h2-8,13-15H,9-12H2,1H3,(H,27,32).
What are the key properties of 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide?
6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide has a molecular weight of 520.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 41077653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).