1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C28H24N8O2S — CID 136945743

About 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136945743) has the molecular formula C28H24N8O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 136945743
• Molecular Formula: C28H24N8O2S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1
• InChI: InChI=1S/C28H24N8O2S/c1-15(37)22-2-3-23(39-22)26-25-21(6-9-31-26)33-28(34-25)24-20-11-17(13-32-27(20)36-35-24)16-10-19(14-30-12-16)38-18-4-7-29-8-5-18/h2-3,6,9-14,18,29H,4-5,7-8H2,1H3,(H,33,34)(H,32,35,36)
• InChIKey: GSPOVNNPFVGXED-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136945743) is 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is GSPOVNNPFVGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2S/c1-15(37)22-2-3-23(39-22)26-25-21(6-9-31-26)33-28(34-25)24-20-11-17(13-32-27(20)36-35-24)16-10-19(14-30-12-16)38-18-4-7-29-8-5-18/h2-3,6,9-14,18,29H,4-5,7-8H2,1H3,(H,33,34)(H,32,35,36).

What are the key properties of 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 536.62 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136945743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).