5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C32H31FN6O4 — CID 75171822

About 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 75171822) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75171822
• Molecular Formula: C32H31FN6O4
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.24
• IUPAC Name: 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(c2cccc(-c3ccc(C#CC4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3)n2)CC1
• InChI: InChI=1S/C32H31FN6O4/c1-3-37-15-17-38(18-16-37)26-6-4-5-24(34-26)22-9-7-21(8-10-22)13-14-32(30(41)35-31(42)36-32)20-39-19-23-11-12-25(43-2)28(33)27(23)29(39)40/h4-12H,3,15-20H2,1-2H3,(H2,35,36,41,42)
• InChIKey: ZPAIQTBIQOULME-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 75171822) is 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(c2cccc(-c3ccc(C#CC4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3)n2)CC1.

What is the InChIKey of 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is ZPAIQTBIQOULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-3-37-15-17-38(18-16-37)26-6-4-5-24(34-26)22-9-7-21(8-10-22)13-14-32(30(41)35-31(42)36-32)20-39-19-23-11-12-25(43-2)28(33)27(23)29(39)40/h4-12H,3,15-20H2,1-2H3,(H2,35,36,41,42).

What are the key properties of 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 582.64 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75171822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).