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

C29H25N7O2S — CID 136945740

About 1-[5-[2-[5-(5-cyclohexyloxy-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-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136945740) has the molecular formula C29H25N7O2S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-cyclohexyloxy-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-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 136945740
• Molecular Formula: C29H25N7O2S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.18
• IUPAC Name: 1-[5-[2-[5-(5-cyclohexyloxy-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(OC7CCCCC7)c6)cc45)nc23)s1
• InChI: InChI=1S/C29H25N7O2S/c1-16(37)23-7-8-24(39-23)27-26-22(9-10-31-27)33-29(34-26)25-21-12-18(14-32-28(21)36-35-25)17-11-20(15-30-13-17)38-19-5-3-2-4-6-19/h7-15,19H,2-6H2,1H3,(H,33,34)(H,32,35,36)
• InChIKey: DIDZSDUXHMZNFR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-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-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136945740) is 1-[5-[2-[5-(5-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-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(OC7CCCCC7)c6)cc45)nc23)s1.

What is the InChIKey of 1-[5-[2-[5-(5-cyclohexyloxy-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 DIDZSDUXHMZNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2S/c1-16(37)23-7-8-24(39-23)27-26-22(9-10-31-27)33-29(34-26)25-21-12-18(14-32-28(21)36-35-25)17-11-20(15-30-13-17)38-19-5-3-2-4-6-19/h7-15,19H,2-6H2,1H3,(H,33,34)(H,32,35,36).

What are the key properties of 1-[5-[2-[5-(5-cyclohexyloxy-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-cyclohexyloxy-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 535.63 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-cyclohexyloxy-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 136945740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).