2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol

C25H24F2N8OS — CID 59332497

About 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol

2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol (PubChem CID 59332497) has the molecular formula C25H24F2N8OS and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol.

Molecular Properties

• Compound Name: 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
• PubChem CID: 59332497
• Molecular Formula: C25H24F2N8OS
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
• SMILES: CC(NCCO)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C25H24F2N8OS/c1-15(28-7-10-36)19-13-30-22(27)12-18(19)17-4-2-3-16-11-21(37-24(16)17)23-20(26)14-31-25(33-23)29-5-8-35-9-6-32-34-35/h2-4,6,9,11-15,28,36H,5,7-8,10H2,1H3,(H,29,31,33)
• InChIKey: DCCDAZAYILDACG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol?

The IUPAC name of 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol (CID 59332497) is 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol.

What is the SMILES notation for 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol?

The canonical SMILES for 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol is CC(NCCO)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

What is the InChIKey of 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol?

The InChIKey is DCCDAZAYILDACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8OS/c1-15(28-7-10-36)19-13-30-22(27)12-18(19)17-4-2-3-16-11-21(37-24(16)17)23-20(26)14-31-25(33-23)29-5-8-35-9-6-32-34-35/h2-4,6,9,11-15,28,36H,5,7-8,10H2,1H3,(H,29,31,33).

What are the key properties of 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol?

2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol has a molecular weight of 522.59 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol is sourced from PubChem (CID 59332497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).