7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine

C25H18BrClF2N4O — CID 172621887

About 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine

7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine (PubChem CID 172621887) has the molecular formula C25H18BrClF2N4O and a molecular weight of 543.80 g/mol. Its IUPAC name is 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine
• PubChem CID: 172621887
• Molecular Formula: C25H18BrClF2N4O
• Molecular Weight: 543.80 g/mol
• Exact Mass: 542.03
• IUPAC Name: 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine
• SMILES: CC(Oc1cc(Br)cc2ncnc(Nc3ccc(F)c(Cl)c3F)c12)c1cc2ccccc2n1C
• InChI: InChI=1S/C25H18BrClF2N4O/c1-13(20-9-14-5-3-4-6-19(14)33(20)2)34-21-11-15(26)10-18-22(21)25(31-12-30-18)32-17-8-7-16(28)23(27)24(17)29/h3-13H,1-2H3,(H,30,31,32)
• InChIKey: GGLJBIVEPWGSJP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine?

The IUPAC name of 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine (CID 172621887) is 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine.

What is the SMILES notation for 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine?

The canonical SMILES for 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine is CC(Oc1cc(Br)cc2ncnc(Nc3ccc(F)c(Cl)c3F)c12)c1cc2ccccc2n1C.

What is the InChIKey of 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine?

The InChIKey is GGLJBIVEPWGSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClF2N4O/c1-13(20-9-14-5-3-4-6-19(14)33(20)2)34-21-11-15(26)10-18-22(21)25(31-12-30-18)32-17-8-7-16(28)23(27)24(17)29/h3-13H,1-2H3,(H,30,31,32).

What are the key properties of 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine?

7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine has a molecular weight of 543.80 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 172621887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).