N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide

C27H29ClFN5O5 — CID 151978567

About N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 151978567) has the molecular formula C27H29ClFN5O5 and a molecular weight of 558.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 151978567
• Molecular Formula: C27H29ClFN5O5
• Molecular Weight: 558.01 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OOCCCCN1CC(=O)OC(C)(C)C1
• InChI: InChI=1S/C27H29ClFN5O5/c1-4-24(35)33-22-12-18-21(30-16-31-26(18)32-17-7-8-20(29)19(28)11-17)13-23(22)39-37-10-6-5-9-34-14-25(36)38-27(2,3)15-34/h4,7-8,11-13,16H,1,5-6,9-10,14-15H2,2-3H3,(H,33,35)(H,30,31,32)
• InChIKey: UCEKMAONVKBTAQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide (CID 151978567) is N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OOCCCCN1CC(=O)OC(C)(C)C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is UCEKMAONVKBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O5/c1-4-24(35)33-22-12-18-21(30-16-31-26(18)32-17-7-8-20(29)19(28)11-17)13-23(22)39-37-10-6-5-9-34-14-25(36)38-27(2,3)15-34/h4,7-8,11-13,16H,1,5-6,9-10,14-15H2,2-3H3,(H,33,35)(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 558.01 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 151978567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).