1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

C25H24F2N6O3S — CID 24936451

About 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one

1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 24936451) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-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-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• PubChem CID: 24936451
• Molecular Formula: C25H24F2N6O3S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• SMILES: COCOCc1c(-c2cccc3cc(-c4nc(NCCN5CCNC5=O)ncc4F)sc23)ccnc1F
• InChI: InChI=1S/C25H24F2N6O3S/c1-35-14-36-13-18-16(5-6-28-23(18)27)17-4-2-3-15-11-20(37-22(15)17)21-19(26)12-31-24(32-21)29-7-9-33-10-8-30-25(33)34/h2-6,11-12H,7-10,13-14H2,1H3,(H,30,34)(H,29,31,32)
• InChIKey: JPMCFETVSVSZBE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-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-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 24936451) is 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-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-3-(methoxymethoxymethyl)-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-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is COCOCc1c(-c2cccc3cc(-c4nc(NCCN5CCNC5=O)ncc4F)sc23)ccnc1F.

What is the InChIKey of 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

The InChIKey is JPMCFETVSVSZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-35-14-36-13-18-16(5-6-28-23(18)27)17-4-2-3-15-11-20(37-22(15)17)21-19(26)12-31-24(32-21)29-7-9-33-10-8-30-25(33)34/h2-6,11-12H,7-10,13-14H2,1H3,(H,30,34)(H,29,31,32).

What are the key properties of 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one?

1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 526.57 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-fluoro-4-[7-[2-fluoro-3-(methoxymethoxymethyl)-4-pyridinyl]-1-benzothiophen-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 24936451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).