N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine

C23H23BrFN7O2 — CID 86729523

About N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine (PubChem CID 86729523) has the molecular formula C23H23BrFN7O2 and a molecular weight of 528.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine
• PubChem CID: 86729523
• Molecular Formula: C23H23BrFN7O2
• Molecular Weight: 528.39 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CCn2cnnc2C1
• InChI: InChI=1S/C23H23BrFN7O2/c1-33-20-11-19-16(23(27-13-26-19)29-18-4-3-15(24)9-17(18)25)10-21(20)34-8-2-5-31-6-7-32-14-28-30-22(32)12-31/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H,26,27,29)
• InChIKey: ZTMQZIQCRFISMF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.39
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine (CID 86729523) is N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OCCCN1CCn2cnnc2C1.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine?

The InChIKey is ZTMQZIQCRFISMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN7O2/c1-33-20-11-19-16(23(27-13-26-19)29-18-4-3-15(24)9-17(18)25)10-21(20)34-8-2-5-31-6-7-32-14-28-30-22(32)12-31/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H,26,27,29).

What are the key properties of N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine?

N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 528.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 86729523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).