N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide

C29H37BrN4O7 — CID 69314895

About N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 69314895) has the molecular formula C29H37BrN4O7 and a molecular weight of 633.54 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 69314895
• Molecular Formula: C29H37BrN4O7
• Molecular Weight: 633.54 g/mol
• Exact Mass: 632.18
• IUPAC Name: N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCCOCCOCCOCCOCC
• InChI: InChI=1S/C29H37BrN4O7/c1-3-28(35)34-26-19-24-25(31-21-32-29(24)33-23-7-5-6-22(30)18-23)20-27(26)41-17-16-40-15-14-39-13-12-38-11-10-37-9-8-36-4-2/h3,5-7,18-21H,1,4,8-17H2,2H3,(H,34,35)(H,31,32,33)
• InChIKey: SCWOGYASMSBIFA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide (CID 69314895) is N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCCOCCOCCOCCOCC.

What is the InChIKey of N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is SCWOGYASMSBIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O7/c1-3-28(35)34-26-19-24-25(31-21-32-29(24)33-23-7-5-6-22(30)18-23)20-27(26)41-17-16-40-15-14-39-13-12-38-11-10-37-9-8-36-4-2/h3,5-7,18-21H,1,4,8-17H2,2H3,(H,34,35)(H,31,32,33).

What are the key properties of N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 633.54 g/mol, XLogP of 4.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69314895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).