ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol

C28H32FN5O5 — CID 145476465

About ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol

ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (PubChem CID 145476465) has the molecular formula C28H32FN5O5 and a molecular weight of 537.59 g/mol. Its IUPAC name is ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
• PubChem CID: 145476465
• Molecular Formula: C28H32FN5O5
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
• SMILES: CC.CC.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(N4CCOCC4)c(F)cc3n2)o1
• InChI: InChI=1S/C24H20FN5O5.2C2H6/c25-19-14-20-18(13-21(19)29-9-11-34-12-10-29)24(26-15-1-3-16(31)4-2-15)28-22(27-20)7-5-17-6-8-23(35-17)30(32)33;2*1-2/h1-8,13-14,31H,9-12H2,(H,26,27,28);2*1-2H3/b7-5+
• InChIKey: WXIPOZTUNWOYCE-WVKUUHRJSA-N
• XLogP: 6.78
• TPSA: 126.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?

The IUPAC name of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol (CID 145476465) is ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol.

What is the SMILES notation for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?

The canonical SMILES for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is CC.CC.O=[N+]([O-])c1ccc(/C=C/c2nc(Nc3ccc(O)cc3)c3cc(N4CCOCC4)c(F)cc3n2)o1.

What is the InChIKey of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?

The InChIKey is WXIPOZTUNWOYCE-WVKUUHRJSA-N. The full InChI is InChI=1S/C24H20FN5O5.2C2H6/c25-19-14-20-18(13-21(19)29-9-11-34-12-10-29)24(26-15-1-3-16(31)4-2-15)28-22(27-20)7-5-17-6-8-23(35-17)30(32)33;2*1-2/h1-8,13-14,31H,9-12H2,(H,26,27,28);2*1-2H3/b7-5+;;.

What are the key properties of ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol?

ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol has a molecular weight of 537.59 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 145476465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).