[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C16H23BrN4O2 — CID 123697008

IUPAC[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC1CC(c2nc3ncc(Br)cc3[nH]2)N(C(O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12,15,22H,5,8H2,1-4H3,(H,18,19,20)
InChIKeyUJTHBQIETXVECK-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.19
Rot. Bonds3

About [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 123697008) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID123697008
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC1CC(c2nc3ncc(Br)cc3[nH]2)N(C(O)OC(C)(C)C)C1
InChIInChI=1S/C16H23BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12,15,22H,5,8H2,1-4H3,(H,18,19,20)
InChIKeyUJTHBQIETXVECK-UHFFFAOYSA-N
XLogP3.19
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 123697008) is [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC1CC(c2nc3ncc(Br)cc3[nH]2)N(C(O)OC(C)(C)C)C1.
What is the InChIKey of [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is UJTHBQIETXVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c1-9-5-12(21(8-9)15(22)23-16(2,3)4)14-19-11-6-10(17)7-18-13(11)20-14/h6-7,9,12,15,22H,5,8H2,1-4H3,(H,18,19,20).
What are the key properties of [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 383.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 123697008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).