2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide

C31H28F5N5O5 — CID 155671391

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide (PubChem CID 155671391) has the molecular formula C31H28F5N5O5 and a molecular weight of 645.59 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide
• PubChem CID: 155671391
• Molecular Formula: C31H28F5N5O5
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.20
• IUPAC Name: 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide
• SMILES: COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c(F)c3)c2cc1OC
• InChI: InChI=1S/C31H28F5N5O5/c1-40-4-6-41(7-5-40)15-17-8-18(31(34,35)36)10-19(9-17)39-29(43)28(42)27-22(32)11-20(12-23(27)33)46-30-21-13-25(44-2)26(45-3)14-24(21)37-16-38-30/h8-14,16H,4-7,15H2,1-3H3,(H,39,43)
• InChIKey: VSOGYKNJHAKSLK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide (CID 155671391) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide is COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)c(F)c3)c2cc1OC.

What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

The InChIKey is VSOGYKNJHAKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N5O5/c1-40-4-6-41(7-5-40)15-17-8-18(31(34,35)36)10-19(9-17)39-29(43)28(42)27-22(32)11-20(12-23(27)33)46-30-21-13-25(44-2)26(45-3)14-24(21)37-16-38-30/h8-14,16H,4-7,15H2,1-3H3,(H,39,43).

What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide?

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide has a molecular weight of 645.59 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-oxoacetamide is sourced from PubChem (CID 155671391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).