N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine

C23H28BrFN4O2 — CID 155237932

About N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine

N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine (PubChem CID 155237932) has the molecular formula C23H28BrFN4O2 and a molecular weight of 491.41 g/mol. Its IUPAC name is N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine
• PubChem CID: 155237932
• Molecular Formula: C23H28BrFN4O2
• Molecular Weight: 491.41 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine
• SMILES: CCN(C)CCCCOc1cc2ncnc(NC3=CCC=C(Br)C=C3F)c2cc1OC
• InChI: InChI=1S/C23H28BrFN4O2/c1-4-29(2)10-5-6-11-31-22-14-20-17(13-21(22)30-3)23(27-15-26-20)28-19-9-7-8-16(24)12-18(19)25/h8-9,12-15H,4-7,10-11H2,1-3H3,(H,26,27,28)
• InChIKey: XJGMMOKYUPCXFX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.41
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine?

The IUPAC name of N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine (CID 155237932) is N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine.

What is the SMILES notation for N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine?

The canonical SMILES for N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine is CCN(C)CCCCOc1cc2ncnc(NC3=CCC=C(Br)C=C3F)c2cc1OC.

What is the InChIKey of N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine?

The InChIKey is XJGMMOKYUPCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN4O2/c1-4-29(2)10-5-6-11-31-22-14-20-17(13-21(22)30-3)23(27-15-26-20)28-19-9-7-8-16(24)12-18(19)25/h8-9,12-15H,4-7,10-11H2,1-3H3,(H,26,27,28).

What are the key properties of N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine?

N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine has a molecular weight of 491.41 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 155237932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).