N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide

C18H17BrN6O2S2 — CID 89365737

About N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide

N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 89365737) has the molecular formula C18H17BrN6O2S2 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide
• PubChem CID: 89365737
• Molecular Formula: C18H17BrN6O2S2
• Molecular Weight: 493.41 g/mol
• Exact Mass: 492.00
• IUPAC Name: N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide
• SMILES: Nc1ccccc1-c1cc(NCCNS(=O)(=O)c2cccs2)n2ncc(Br)c2n1
• InChI: InChI=1S/C18H17BrN6O2S2/c19-13-11-22-25-16(21-7-8-23-29(26,27)17-6-3-9-28-17)10-15(24-18(13)25)12-4-1-2-5-14(12)20/h1-6,9-11,21,23H,7-8,20H2
• InChIKey: OFBQUKAJYXWMHY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.41
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide?

The IUPAC name of N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide (CID 89365737) is N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide is Nc1ccccc1-c1cc(NCCNS(=O)(=O)c2cccs2)n2ncc(Br)c2n1.

What is the InChIKey of N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide?

The InChIKey is OFBQUKAJYXWMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O2S2/c19-13-11-22-25-16(21-7-8-23-29(26,27)17-6-3-9-28-17)10-15(24-18(13)25)12-4-1-2-5-14(12)20/h1-6,9-11,21,23H,7-8,20H2.

What are the key properties of N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide?

N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 493.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 89365737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).