6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine

C12H16BrN5 — CID 62823234

IUPAC6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine
SMILESBrc1cnc2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C12H16BrN5/c13-9-6-10-12(15-7-9)17-11(16-10)8-18-4-1-2-14-3-5-18/h6-7,14H,1-5,8H2,(H,15,16,17)
InChIKeyHLMVJKRRQJOQJP-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.52
Rot. Bonds2

About 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine

6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine (PubChem CID 62823234) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine
PubChem CID62823234
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine
SMILESBrc1cnc2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C12H16BrN5/c13-9-6-10-12(15-7-9)17-11(16-10)8-18-4-1-2-14-3-5-18/h6-7,14H,1-5,8H2,(H,15,16,17)
InChIKeyHLMVJKRRQJOQJP-UHFFFAOYSA-N
XLogP1.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine (CID 62823234) is 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine is Brc1cnc2nc(CN3CCCNCC3)[nH]c2c1.
What is the InChIKey of 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is HLMVJKRRQJOQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c13-9-6-10-12(15-7-9)17-11(16-10)8-18-4-1-2-14-3-5-18/h6-7,14H,1-5,8H2,(H,15,16,17).
What are the key properties of 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine?
6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 310.20 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1,4-diazepan-1-ylmethyl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 62823234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).