1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

C23H21N7OS — CID 137056989

About 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone

1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (PubChem CID 137056989) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• PubChem CID: 137056989
• Molecular Formula: C23H21N7OS
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.15
• IUPAC Name: 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(C6CCNCC6)cc45)[nH]c23)s1
• InChI: InChI=1S/C23H21N7OS/c1-12(31)17-2-3-18(32-17)15-6-9-25-22-19(15)27-23(28-22)20-16-10-14(11-26-21(16)30-29-20)13-4-7-24-8-5-13/h2-3,6,9-11,13,24H,4-5,7-8H2,1H3,(H,25,27,28)(H,26,29,30)
• InChIKey: TXHKCMPOPFBGDS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone (CID 137056989) is 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc3nc(-c4[nH]nc5ncc(C6CCNCC6)cc45)[nH]c23)s1.

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

The InChIKey is TXHKCMPOPFBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-12(31)17-2-3-18(32-17)15-6-9-25-22-19(15)27-23(28-22)20-16-10-14(11-26-21(16)30-29-20)13-4-7-24-8-5-13/h2-3,6,9-11,13,24H,4-5,7-8H2,1H3,(H,25,27,28)(H,26,29,30).

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

1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone has a molecular weight of 443.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(5-piperidin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137056989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).