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

C24H22F2N8OS — CID 59332508

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

5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59332508) has the molecular formula C24H22F2N8OS and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 59332508
• Molecular Formula: C24H22F2N8OS
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.16
• IUPAC Name: 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CNCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C24H22F2N8OS/c1-27-7-10-35-19-14-29-21(26)12-17(19)16-4-2-3-15-11-20(36-23(15)16)22-18(25)13-30-24(32-22)28-5-8-34-9-6-31-33-34/h2-4,6,9,11-14,27H,5,7-8,10H2,1H3,(H,28,30,32)
• InChIKey: HDZFJZSEKWAOML-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59332508) is 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

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

The canonical SMILES for 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CNCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

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

The InChIKey is HDZFJZSEKWAOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8OS/c1-27-7-10-35-19-14-29-21(26)12-17(19)16-4-2-3-15-11-20(36-23(15)16)22-18(25)13-30-24(32-22)28-5-8-34-9-6-31-33-34/h2-4,6,9,11-14,27H,5,7-8,10H2,1H3,(H,28,30,32).

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

5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 508.56 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59332508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).