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

C24H21F2N7O2S — CID 59332492

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

2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol (PubChem CID 59332492) has the molecular formula C24H21F2N7O2S and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol.

Molecular Properties

• Compound Name: 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol
• PubChem CID: 59332492
• Molecular Formula: C24H21F2N7O2S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol
• SMILES: OCCOCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C24H21F2N7O2S/c25-19-13-29-24(27-4-6-33-7-5-30-32-33)31-22(19)20-10-15-2-1-3-17(23(15)36-20)18-11-21(26)28-12-16(18)14-35-9-8-34/h1-3,5,7,10-13,34H,4,6,8-9,14H2,(H,27,29,31)
• InChIKey: MZDBOBIIEUENPY-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 110.87 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	509.54
LogP ≤ 5	3.91
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 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol?

The IUPAC name of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol (CID 59332492) is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol.

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

The canonical SMILES for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol is OCCOCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

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

The InChIKey is MZDBOBIIEUENPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2S/c25-19-13-29-24(27-4-6-33-7-5-30-32-33)31-22(19)20-10-15-2-1-3-17(23(15)36-20)18-11-21(26)28-12-16(18)14-35-9-8-34/h1-3,5,7,10-13,34H,4,6,8-9,14H2,(H,27,29,31).

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

2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol has a molecular weight of 509.54 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol is sourced from PubChem (CID 59332492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).