1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C21H26N6O4S — CID 69009965

About 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69009965) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 69009965
• Molecular Formula: C21H26N6O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(S(=O)(=O)NC)cc3)cnc21
• InChI: InChI=1S/C21H26N6O4S/c1-3-27-20-17(13-24-27)19(25-15-8-10-31-11-9-15)18(12-23-20)21(28)26-14-4-6-16(7-5-14)32(29,30)22-2/h4-7,12-13,15,22H,3,8-11H2,1-2H3,(H,23,25)(H,26,28)
• InChIKey: WEQXDSRYCYTJAC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69009965) is 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)Nc3ccc(S(=O)(=O)NC)cc3)cnc21.

What is the InChIKey of 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is WEQXDSRYCYTJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-3-27-20-17(13-24-27)19(25-15-8-10-31-11-9-15)18(12-23-20)21(28)26-14-4-6-16(7-5-14)32(29,30)22-2/h4-7,12-13,15,22H,3,8-11H2,1-2H3,(H,23,25)(H,26,28).

What are the key properties of 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69009965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).