2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

C33H34FN9O2 — CID 136945860

About 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 136945860) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• PubChem CID: 136945860
• Molecular Formula: C33H34FN9O2
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.28
• IUPAC Name: 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H34FN9O2/c1-42(2)9-11-45-26-15-22(18-35-20-26)23-16-27-30(40-41-32(27)37-19-23)33-38-28-5-6-36-29(31(28)39-33)21-13-24(34)17-25(14-21)44-12-10-43-7-3-4-8-43/h5-6,13-20H,3-4,7-12H2,1-2H3,(H,38,39)(H,37,40,41)
• InChIKey: YXPLNVLRGHDDDF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 136945860) is 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]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-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is CN(C)CCOc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is YXPLNVLRGHDDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O2/c1-42(2)9-11-45-26-15-22(18-35-20-26)23-16-27-30(40-41-32(27)37-19-23)33-38-28-5-6-36-29(31(28)39-33)21-13-24(34)17-25(14-21)44-12-10-43-7-3-4-8-43/h5-6,13-20H,3-4,7-12H2,1-2H3,(H,38,39)(H,37,40,41).

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

2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 607.69 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136945860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).