N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C30H31FN4O3 — CID 71614729

About N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 71614729) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• PubChem CID: 71614729
• Molecular Formula: C30H31FN4O3
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(/C=C/c4ccc(F)cc4)cc3)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C30H31FN4O3/c1-36-28-19-26-27(20-29(28)38-16-2-13-35-14-17-37-18-15-35)32-21-33-30(26)34-25-11-7-23(8-12-25)4-3-22-5-9-24(31)10-6-22/h3-12,19-21H,2,13-18H2,1H3,(H,32,33,34)/b4-3+
• InChIKey: CCESEWQIRMSDIF-ONEGZZNKSA-N
• XLogP: 5.79
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 71614729) is N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(/C=C/c4ccc(F)cc4)cc3)ncnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The InChIKey is CCESEWQIRMSDIF-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-36-28-19-26-27(20-29(28)38-16-2-13-35-14-17-37-18-15-35)32-21-33-30(26)34-25-11-7-23(8-12-25)4-3-22-5-9-24(31)10-6-22/h3-12,19-21H,2,13-18H2,1H3,(H,32,33,34)/b4-3+.

What are the key properties of N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 514.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 71614729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).