1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

C23H20F2N6O2S — CID 24936343

About 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24936343) has the molecular formula C23H20F2N6O2S and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• PubChem CID: 24936343
• Molecular Formula: C23H20F2N6O2S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.13
• IUPAC Name: 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• SMILES: O=C1NCCN1CCNc1ncc(F)c(-c2cc3cccc(-c4cc(F)ncc4CO)c3s2)n1
• InChI: InChI=1S/C23H20F2N6O2S/c24-17-11-29-22(26-4-6-31-7-5-27-23(31)33)30-20(17)18-8-13-2-1-3-15(21(13)34-18)16-9-19(25)28-10-14(16)12-32/h1-3,8-11,32H,4-7,12H2,(H,27,33)(H,26,29,30)
• InChIKey: BKAFWPUQWULECS-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The IUPAC name of 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24936343) is 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

What is the SMILES notation for 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The canonical SMILES for 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is O=C1NCCN1CCNc1ncc(F)c(-c2cc3cccc(-c4cc(F)ncc4CO)c3s2)n1.

What is the InChIKey of 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The InChIKey is BKAFWPUQWULECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2S/c24-17-11-29-22(26-4-6-31-7-5-27-23(31)33)30-20(17)18-8-13-2-1-3-15(21(13)34-18)16-9-19(25)28-10-14(16)12-32/h1-3,8-11,32H,4-7,12H2,(H,27,33)(H,26,29,30).

What are the key properties of 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 482.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-fluoro-4-[7-[2-fluoro-5-(hydroxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24936343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).