2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine

C27H24N8OS — CID 137056958

About 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine

2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 137056958) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137056958
• Molecular Formula: C27H24N8OS
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
• SMILES: c1csc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1
• InChI: InChI=1S/C27H24N8OS/c1-2-8-35(7-1)9-10-36-19-12-17(14-28-16-19)18-13-21-24(33-34-25(21)30-15-18)27-31-23-20(22-4-3-11-37-22)5-6-29-26(23)32-27/h3-6,11-16H,1-2,7-10H2,(H,29,31,32)(H,30,33,34)
• InChIKey: TUINMTGGRGYCNG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine (CID 137056958) is 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine is c1csc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1.

What is the InChIKey of 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine?

The InChIKey is TUINMTGGRGYCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-2-8-35(7-1)9-10-36-19-12-17(14-28-16-19)18-13-21-24(33-34-25(21)30-15-18)27-31-23-20(22-4-3-11-37-22)5-6-29-26(23)32-27/h3-6,11-16H,1-2,7-10H2,(H,29,31,32)(H,30,33,34).

What are the key properties of 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine?

2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 508.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-2-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137056958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).