2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide

C22H27BrN6O3 — CID 122446620

IUPAC2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1OC
InChIInChI=1S/C22H27BrN6O3/c1-24-18(30)12-32-16-5-4-13(10-17(16)31-3)21-27-20-19(15(23)11-25-22(20)28-21)26-14-6-8-29(2)9-7-14/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,24,30)(H2,25,26,27,28)
InChIKeyJMVPOEXLLBHZRI-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide

2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 122446620) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide
PubChem CID122446620
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC Name2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1OC
InChIInChI=1S/C22H27BrN6O3/c1-24-18(30)12-32-16-5-4-13(10-17(16)31-3)21-27-20-19(15(23)11-25-22(20)28-21)26-14-6-8-29(2)9-7-14/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,24,30)(H2,25,26,27,28)
InChIKeyJMVPOEXLLBHZRI-UHFFFAOYSA-N
XLogP3.03
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide (CID 122446620) is 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide is CNC(=O)COc1ccc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)cc1OC.
What is the InChIKey of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide?
The InChIKey is JMVPOEXLLBHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3/c1-24-18(30)12-32-16-5-4-13(10-17(16)31-3)21-27-20-19(15(23)11-25-22(20)28-21)26-14-6-8-29(2)9-7-14/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide?
2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide has a molecular weight of 503.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2-methoxyphenoxy]-N-methylacetamide is sourced from PubChem (CID 122446620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).