4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine

C24H21F2N7S — CID 154485226

About 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine

4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine (PubChem CID 154485226) has the molecular formula C24H21F2N7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine
• PubChem CID: 154485226
• Molecular Formula: C24H21F2N7S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.15
• IUPAC Name: 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine
• SMILES: CC(N)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnc4)ncc3F)sc12
• InChI: InChI=1S/C24H21F2N7S/c1-14(27)18-11-30-21(26)10-17(18)16-4-2-3-15-9-20(34-23(15)16)22-19(25)12-31-24(32-22)29-6-8-33-7-5-28-13-33/h2-5,7,9-14H,6,8,27H2,1H3,(H,29,31,32)
• InChIKey: DNONOURNEZMSMS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine?

The IUPAC name of 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine (CID 154485226) is 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine is CC(N)c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnc4)ncc3F)sc12.

What is the InChIKey of 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine?

The InChIKey is DNONOURNEZMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7S/c1-14(27)18-11-30-21(26)10-17(18)16-4-2-3-15-9-20(34-23(15)16)22-19(25)12-31-24(32-22)29-6-8-33-7-5-28-13-33/h2-5,7,9-14H,6,8,27H2,1H3,(H,29,31,32).

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

4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine has a molecular weight of 477.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5-(1-aminoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-(2-imidazol-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 154485226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).