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

C22H17ClF2N6OS — CID 24938010

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

1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24938010) has the molecular formula C22H17ClF2N6OS and a molecular weight of 486.94 g/mol. Its IUPAC name is 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• PubChem CID: 24938010
• Molecular Formula: C22H17ClF2N6OS
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.08
• IUPAC Name: 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• SMILES: O=C1NCCN1CCNc1ncc(F)c(-c2cc3cccc(-c4cc(F)ncc4Cl)c3s2)n1
• InChI: InChI=1S/C22H17ClF2N6OS/c23-15-10-28-18(25)9-14(15)13-3-1-2-12-8-17(33-20(12)13)19-16(24)11-29-21(30-19)26-4-6-31-7-5-27-22(31)32/h1-3,8-11H,4-7H2,(H,27,32)(H,26,29,30)
• InChIKey: DXEQMMQDCVEATQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24938010) is 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one.

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

The canonical SMILES for 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is O=C1NCCN1CCNc1ncc(F)c(-c2cc3cccc(-c4cc(F)ncc4Cl)c3s2)n1.

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

The InChIKey is DXEQMMQDCVEATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6OS/c23-15-10-28-18(25)9-14(15)13-3-1-2-12-8-17(33-20(12)13)19-16(24)11-29-21(30-19)26-4-6-31-7-5-27-22(31)32/h1-3,8-11H,4-7H2,(H,27,32)(H,26,29,30).

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

1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 486.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[7-(5-chloro-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24938010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).