N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide

C25H26ClFN4O4 — CID 155545153

About N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide

N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide (PubChem CID 155545153) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
• PubChem CID: 155545153
• Molecular Formula: C25H26ClFN4O4
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N(c1cc(Cl)ccc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
• InChI: InChI=1S/C25H26ClFN4O4/c1-3-24(32)31(21-13-17(26)5-6-19(21)27)25-18-14-23(22(33-2)15-20(18)28-16-29-25)35-10-4-7-30-8-11-34-12-9-30/h3,5-6,13-16H,1,4,7-12H2,2H3
• InChIKey: QXJICNMDJLWEDC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide?

The IUPAC name of N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide (CID 155545153) is N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide.

What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide?

The canonical SMILES for N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide is C=CC(=O)N(c1cc(Cl)ccc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12.

What is the InChIKey of N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide?

The InChIKey is QXJICNMDJLWEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-3-24(32)31(21-13-17(26)5-6-19(21)27)25-18-14-23(22(33-2)15-20(18)28-16-29-25)35-10-4-7-30-8-11-34-12-9-30/h3,5-6,13-16H,1,4,7-12H2,2H3.

What are the key properties of N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide?

N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide has a molecular weight of 500.96 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide is sourced from PubChem (CID 155545153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).