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

C25H23F3N8S — CID 59332531

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

5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59332531) has the molecular formula C25H23F3N8S and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-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-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 59332531
• Molecular Formula: C25H23F3N8S
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.17
• IUPAC Name: 5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CC(NCCF)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C25H23F3N8S/c1-15(29-6-5-26)19-13-31-22(28)12-18(19)17-4-2-3-16-11-21(37-24(16)17)23-20(27)14-32-25(34-23)30-7-9-36-10-8-33-35-36/h2-4,8,10-15,29H,5-7,9H2,1H3,(H,30,32,34)
• InChIKey: GWIIONDVKHCERL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-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-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59332531) is 5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-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-[1-(2-fluoroethylamino)ethyl]-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-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CC(NCCF)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

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

The InChIKey is GWIIONDVKHCERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8S/c1-15(29-6-5-26)19-13-31-22(28)12-18(19)17-4-2-3-16-11-21(37-24(16)17)23-20(27)14-32-25(34-23)30-7-9-36-10-8-33-35-36/h2-4,8,10-15,29H,5-7,9H2,1H3,(H,30,32,34).

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

5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 524.58 g/mol, XLogP of 5.02, 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-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59332531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).