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

C29H27FN8O — CID 137286671

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

5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine (PubChem CID 137286671) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine
• PubChem CID: 137286671
• Molecular Formula: C29H27FN8O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine
• SMILES: COc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NCCC(C)C)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C29H27FN8O/c1-16(2)4-6-32-21-9-18(13-31-15-21)19-11-24-26(37-38-27(24)34-14-19)29-35-25-23(5-7-33-28(25)36-29)17-8-20(30)12-22(10-17)39-3/h5,7-16,32H,4,6H2,1-3H3,(H,33,35,36)(H,34,37,38)
• InChIKey: MMHNLHIQEWARLW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine (CID 137286671) is 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine.

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

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

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

The InChIKey is MMHNLHIQEWARLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-16(2)4-6-32-21-9-18(13-31-15-21)19-11-24-26(37-38-27(24)34-14-19)29-35-25-23(5-7-33-28(25)36-29)17-8-20(30)12-22(10-17)39-3/h5,7-16,32H,4,6H2,1-3H3,(H,33,35,36)(H,34,37,38).

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

5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine has a molecular weight of 522.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-methylbutyl)pyridin-3-amine is sourced from PubChem (CID 137286671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).