5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C25H23F2N7OS — CID 71050180

About 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 71050180) has the molecular formula C25H23F2N7OS and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 71050180
• Molecular Formula: C25H23F2N7OS
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CNCCOc1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C25H23F2N7OS/c1-28-9-12-35-21-6-5-17(26)14-19(21)18-4-2-3-16-13-22(36-24(16)18)23-20(27)15-30-25(32-23)29-7-10-34-11-8-31-33-34/h2-6,8,11,13-15,28H,7,9-10,12H2,1H3,(H,29,30,32)
• InChIKey: WMAWWJGYRPNJOF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 71050180) is 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CNCCOc1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

What is the InChIKey of 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The InChIKey is WMAWWJGYRPNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c1-28-9-12-35-21-6-5-17(26)14-19(21)18-4-2-3-16-13-22(36-24(16)18)23-20(27)15-30-25(32-23)29-7-10-34-11-8-31-33-34/h2-6,8,11,13-15,28H,7,9-10,12H2,1H3,(H,29,30,32).

What are the key properties of 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 507.57 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 71050180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).