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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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).