2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile

C25H22F2N8OS — CID 59267437

About 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile

2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile (PubChem CID 59267437) has the molecular formula C25H22F2N8OS and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile
• PubChem CID: 59267437
• Molecular Formula: C25H22F2N8OS
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile
• SMILES: N#CCNCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12
• InChI: InChI=1S/C25H22F2N8OS/c26-19-14-33-24(30-6-8-35-9-7-31-25(35)36)34-22(19)20-10-15-2-1-3-17(23(15)37-20)18-11-21(27)32-13-16(18)12-29-5-4-28/h1-3,10-11,13-14,29H,5-9,12H2,(H,31,36)(H,30,33,34)
• InChIKey: CRJZMKYTZMZECY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 118.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile?

The IUPAC name of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile (CID 59267437) is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile.

What is the SMILES notation for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile?

The canonical SMILES for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile is N#CCNCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12.

What is the InChIKey of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile?

The InChIKey is CRJZMKYTZMZECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8OS/c26-19-14-33-24(30-6-8-35-9-7-31-25(35)36)34-22(19)20-10-15-2-1-3-17(23(15)37-20)18-11-21(27)32-13-16(18)12-29-5-4-28/h1-3,10-11,13-14,29H,5-9,12H2,(H,31,36)(H,30,33,34).

What are the key properties of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile?

2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile has a molecular weight of 520.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methylamino]acetonitrile is sourced from PubChem (CID 59267437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).