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

C24H21F2N9OS — CID 91275838

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

1-[2-[[4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (PubChem CID 91275838) has the molecular formula C24H21F2N9OS and a molecular weight of 521.56 g/mol. Its IUPAC name is 1-[2-[[4-[7-[5-(1-azidoethyl)-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-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• PubChem CID: 91275838
• Molecular Formula: C24H21F2N9OS
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-[2-[[4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one
• SMILES: CC(N=[N+]=[N-])c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12
• InChI: InChI=1S/C24H21F2N9OS/c1-13(33-34-27)17-11-30-20(26)10-16(17)15-4-2-3-14-9-19(37-22(14)15)21-18(25)12-31-23(32-21)28-5-7-35-8-6-29-24(35)36/h2-4,9-13H,5-8H2,1H3,(H,29,36)(H,28,31,32)
• InChIKey: XLJGXCDQIQPGLY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 131.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[7-[5-(1-azidoethyl)-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-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one (CID 91275838) is 1-[2-[[4-[7-[5-(1-azidoethyl)-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-(1-azidoethyl)-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-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is CC(N=[N+]=[N-])c1cnc(F)cc1-c1cccc2cc(-c3nc(NCCN4CCNC4=O)ncc3F)sc12.

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

The InChIKey is XLJGXCDQIQPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N9OS/c1-13(33-34-27)17-11-30-20(26)10-16(17)15-4-2-3-14-9-19(37-22(14)15)21-18(25)12-31-23(32-21)28-5-7-35-8-6-29-24(35)36/h2-4,9-13H,5-8H2,1H3,(H,29,36)(H,28,31,32).

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

1-[2-[[4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one has a molecular weight of 521.56 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 91275838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).