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

C29H26FN7O2 — CID 136946182

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

2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 136946182) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• PubChem CID: 136946182
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN(C)C)c6)cc45)nc23)c1
• InChI: InChI=1S/C29H26FN7O2/c1-37(2)7-8-39-21-11-18(14-31-15-21)25-13-23-26(16-32-25)35-36-28(23)29-33-24-6-4-5-22(27(24)34-29)17-9-19(30)12-20(10-17)38-3/h4-6,9-16H,7-8H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: ZKARXYMAJYOTTN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine (CID 136946182) is 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCCN(C)C)c6)cc45)nc23)c1.

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

The InChIKey is ZKARXYMAJYOTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-37(2)7-8-39-21-11-18(14-31-15-21)25-13-23-26(16-32-25)35-36-28(23)29-33-24-6-4-5-22(27(24)34-29)17-9-19(30)12-20(10-17)38-3/h4-6,9-16H,7-8H2,1-3H3,(H,33,34)(H,35,36).

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

2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 523.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136946182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).