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

C23H18F2N10S — CID 86641881

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

4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 86641881) has the molecular formula C23H18F2N10S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[7-[5-(1-azidoethyl)-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-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 86641881
• Molecular Formula: C23H18F2N10S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: 4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CC(N=[N+]=[N-])c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C23H18F2N10S/c1-13(32-33-26)17-11-28-20(25)10-16(17)15-4-2-3-14-9-19(36-22(14)15)21-18(24)12-29-23(31-21)27-5-7-35-8-6-30-34-35/h2-4,6,8-13H,5,7H2,1H3,(H,27,29,31)
• InChIKey: IQSDOUQKHSPIBA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 130.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(1-azidoethyl)-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-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 86641881) is 4-[7-[5-(1-azidoethyl)-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-azidoethyl)-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-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CC(N=[N+]=[N-])c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

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

The InChIKey is IQSDOUQKHSPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N10S/c1-13(32-33-26)17-11-28-20(25)10-16(17)15-4-2-3-14-9-19(36-22(14)15)21-18(24)12-29-23(31-21)27-5-7-35-8-6-30-34-35/h2-4,6,8-13H,5,7H2,1H3,(H,27,29,31).

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

4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 504.53 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 86641881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).