N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine

C22H19BrN6O — CID 167428561

About N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine

N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine (PubChem CID 167428561) has the molecular formula C22H19BrN6O and a molecular weight of 463.34 g/mol. Its IUPAC name is N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine
• PubChem CID: 167428561
• Molecular Formula: C22H19BrN6O
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.08
• IUPAC Name: N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine
• SMILES: CN(C)c1cccc(Oc2ccc3nc(Nc4c[nH]c5ccc(Br)nc45)[nH]c3c2)c1
• InChI: InChI=1S/C22H19BrN6O/c1-29(2)13-4-3-5-14(10-13)30-15-6-7-16-18(11-15)26-22(25-16)27-19-12-24-17-8-9-20(23)28-21(17)19/h3-12,24H,1-2H3,(H2,25,26,27)
• InChIKey: DRAGNCGHYIMZJT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine?

The IUPAC name of N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine (CID 167428561) is N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine.

What is the SMILES notation for N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine?

The canonical SMILES for N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine is CN(C)c1cccc(Oc2ccc3nc(Nc4c[nH]c5ccc(Br)nc45)[nH]c3c2)c1.

What is the InChIKey of N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine?

The InChIKey is DRAGNCGHYIMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN6O/c1-29(2)13-4-3-5-14(10-13)30-15-6-7-16-18(11-15)26-22(25-16)27-19-12-24-17-8-9-20(23)28-21(17)19/h3-12,24H,1-2H3,(H2,25,26,27).

What are the key properties of N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine?

N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine has a molecular weight of 463.34 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine is sourced from PubChem (CID 167428561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).