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

C32H30F2N6O4 — CID 46199785

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

(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199785) has the molecular formula C32H30F2N6O4 and a molecular weight of 600.63 g/mol. Its IUPAC name is (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 46199785
• Molecular Formula: C32H30F2N6O4
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.23
• IUPAC Name: (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3F)n2)CC1
• InChI: InChI=1S/C32H30F2N6O4/c1-3-38-13-15-39(16-14-38)26-6-4-5-24(35-26)22-9-7-20(17-23(22)33)11-12-32(30(42)36-31(43)37-32)19-40-18-21-8-10-25(44-2)28(34)27(21)29(40)41/h4-10,17H,3,13-16,18-19H2,1-2H3,(H2,36,37,42,43)/t32-/m1/s1
• InChIKey: HUPOKPFSIDAEKF-JGCGQSQUSA-N
• XLogP: 2.76
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	2.76
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 (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199785) is (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3F)n2)CC1.

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

The InChIKey is HUPOKPFSIDAEKF-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30F2N6O4/c1-3-38-13-15-39(16-14-38)26-6-4-5-24(35-26)22-9-7-20(17-23(22)33)11-12-32(30(42)36-31(43)37-32)19-40-18-21-8-10-25(44-2)28(34)27(21)29(40)41/h4-10,17H,3,13-16,18-19H2,1-2H3,(H2,36,37,42,43)/t32-/m1/s1.

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

(5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 600.63 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).