N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine

C27H24BrClFN4O2+ — CID 90187625

About N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine

N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine (PubChem CID 90187625) has the molecular formula C27H24BrClFN4O2+ and a molecular weight of 570.87 g/mol. Its IUPAC name is N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine
• PubChem CID: 90187625
• Molecular Formula: C27H24BrClFN4O2+
• Molecular Weight: 570.87 g/mol
• Exact Mass: 569.07
• IUPAC Name: N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1=CC2=C[N+](CC(C)C)=CC2=C1
• InChI: InChI=1S/C27H24BrClFN4O2/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,31,32,33)/q+1
• InChIKey: ZYAKEHPXHRESSZ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine?

The IUPAC name of N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine (CID 90187625) is N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine.

What is the SMILES notation for N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine?

The canonical SMILES for N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC1=CC2=C[N+](CC(C)C)=CC2=C1.

What is the InChIKey of N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine?

The InChIKey is ZYAKEHPXHRESSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClFN4O2/c1-15(2)10-34-11-17-6-16(7-18(17)12-34)13-36-24-9-22-19(8-23(24)35-3)27(32-14-31-22)33-21-5-4-20(28)25(29)26(21)30/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,31,32,33)/q+1.

What are the key properties of N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine?

N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine has a molecular weight of 570.87 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(2-methylpropyl)cyclopenta[c]pyrrol-2-ium-5-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 90187625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).