2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine

C26H29BrFN7O — CID 25152769

IUPAC2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1
InChIInChI=1S/C26H29BrFN7O/c1-33(2)11-12-36-21-5-3-19(4-6-21)25-31-23-24(22(27)16-30-26(23)32-25)35-9-7-34(8-10-35)17-18-13-20(28)15-29-14-18/h3-6,13-16H,7-12,17H2,1-2H3,(H,30,31,32)
InChIKeyJTNONGXWNDHCFY-UHFFFAOYSA-N
MW554.47 g/mol
LogP4.18
Rot. Bonds8

About 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 25152769) has the molecular formula C26H29BrFN7O and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID25152769
Molecular FormulaC26H29BrFN7O
Molecular Weight554.47 g/mol
Exact Mass553.16
IUPAC Name2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1
InChIInChI=1S/C26H29BrFN7O/c1-33(2)11-12-36-21-5-3-19(4-6-21)25-31-23-24(22(27)16-30-26(23)32-25)35-9-7-34(8-10-35)17-18-13-20(28)15-29-14-18/h3-6,13-16H,7-12,17H2,1-2H3,(H,30,31,32)
InChIKeyJTNONGXWNDHCFY-UHFFFAOYSA-N
XLogP4.18
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine (CID 25152769) is 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is JTNONGXWNDHCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN7O/c1-33(2)11-12-36-21-5-3-19(4-6-21)25-31-23-24(22(27)16-30-26(23)32-25)35-9-7-34(8-10-35)17-18-13-20(28)15-29-14-18/h3-6,13-16H,7-12,17H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 554.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 25152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).