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

C25H24F2N8S — CID 66738350

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

4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 66738350) has the molecular formula C25H24F2N8S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 66738350
• Molecular Formula: C25H24F2N8S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CCNC(C)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C25H24F2N8S/c1-3-28-15(2)19-13-30-22(27)12-18(19)17-6-4-5-16-11-21(36-24(16)17)23-20(26)14-31-25(33-23)29-7-9-35-10-8-32-34-35/h4-6,8,10-15,28H,3,7,9H2,1-2H3,(H,29,31,33)
• InChIKey: LIHNWVJHKJEYAU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.07
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 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 66738350) is 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CCNC(C)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

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

The InChIKey is LIHNWVJHKJEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8S/c1-3-28-15(2)19-13-30-22(27)12-18(19)17-6-4-5-16-11-21(36-24(16)17)23-20(26)14-31-25(33-23)29-7-9-35-10-8-32-34-35/h4-6,8,10-15,28H,3,7,9H2,1-2H3,(H,29,31,33).

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

4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 506.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 66738350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).