2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C28H25FN8O2 — CID 136946084

About 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 136946084) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• PubChem CID: 136946084
• Molecular Formula: C28H25FN8O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• SMILES: COc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(OCCN(C)C)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C28H25FN8O2/c1-37(2)6-7-39-21-10-17(13-30-15-21)18-11-23-25(35-36-26(23)32-14-18)28-33-24-22(4-5-31-27(24)34-28)16-8-19(29)12-20(9-16)38-3/h4-5,8-15H,6-7H2,1-3H3,(H,31,33,34)(H,32,35,36)
• InChIKey: XRTGRANJHAYBHT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 117.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 136946084) is 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is COc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(OCCN(C)C)c6)cc45)[nH]c23)c1.

What is the InChIKey of 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The InChIKey is XRTGRANJHAYBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-37(2)6-7-39-21-10-17(13-30-15-21)18-11-23-25(35-36-26(23)32-14-18)28-33-24-22(4-5-31-27(24)34-28)16-8-19(29)12-20(9-16)38-3/h4-5,8-15H,6-7H2,1-3H3,(H,31,33,34)(H,32,35,36).

What are the key properties of 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 524.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).