2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide

C22H17BrN4O — CID 86595405

IUPAC2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide
SMILESCN(c1ccnc(Br)c1)c1ccccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C22H17BrN4O/c1-27(17-10-11-24-20(23)13-17)19-9-5-4-8-18(19)22(28)26-21-12-15-6-2-3-7-16(15)14-25-21/h2-14H,1H3,(H,25,26,28)
InChIKeyZSWJFOCCTKUHEQ-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.41
Rot. Bonds4

About 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide

2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide (PubChem CID 86595405) has the molecular formula C22H17BrN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide.

Molecular Properties

Compound Name2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide
PubChem CID86595405
Molecular FormulaC22H17BrN4O
Molecular Weight433.31 g/mol
Exact Mass432.06
IUPAC Name2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide
SMILESCN(c1ccnc(Br)c1)c1ccccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C22H17BrN4O/c1-27(17-10-11-24-20(23)13-17)19-9-5-4-8-18(19)22(28)26-21-12-15-6-2-3-7-16(15)14-25-21/h2-14H,1H3,(H,25,26,28)
InChIKeyZSWJFOCCTKUHEQ-UHFFFAOYSA-N
XLogP5.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
2-bromo-N-[2-(dimethylamino)phenyl]pyridine-4-carboxamide
CID 103752344
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
CID 142183950
N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 67160869
2-[(2-bromopyridine-4-carbonyl)amino]pyridine-4-carboxylic acid
CID 114037370
(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
CID 142183963
4-bromo-N-(5-bromo-2-pyridinyl)-3-methoxynaphthalene-2-carboxamide
CID 3654451
N-(3-acetamidophenyl)-2-(N-methylanilino)benzamide
CID 55736923
N-(5-bromo-4-methyl-2-pyridinyl)-1H-indole-7-carboxamide
CID 79733331
2-(N-methylanilino)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 97008975

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide?
The IUPAC name of 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide (CID 86595405) is 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide.
What is the SMILES notation for 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide?
The canonical SMILES for 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide is CN(c1ccnc(Br)c1)c1ccccc1C(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide?
The InChIKey is ZSWJFOCCTKUHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O/c1-27(17-10-11-24-20(23)13-17)19-9-5-4-8-18(19)22(28)26-21-12-15-6-2-3-7-16(15)14-25-21/h2-14H,1H3,(H,25,26,28).
What are the key properties of 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide?
2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide has a molecular weight of 433.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide is sourced from PubChem (CID 86595405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).