6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C24H26N4OS — CID 60568705

About 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 60568705) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 60568705
• Molecular Formula: C24H26N4OS
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.18
• IUPAC Name: 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCSCc1cccc2ccccc12
• InChI: InChI=1S/C24H26N4OS/c1-16(2)28-23-20(14-26-28)13-22(17(3)27-23)24(29)25-11-12-30-15-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,13-14,16H,11-12,15H2,1-3H3,(H,25,29)
• InChIKey: SBXUMHVLMWZVCX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 60568705) is 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCSCc1cccc2ccccc12.

What is the InChIKey of 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is SBXUMHVLMWZVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16(2)28-23-20(14-26-28)13-22(17(3)27-23)24(29)25-11-12-30-15-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,13-14,16H,11-12,15H2,1-3H3,(H,25,29).

What are the key properties of 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?

6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 60568705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).