2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C32H33F4N5O3 — CID 170160324

About 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide

2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 170160324) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 170160324
• Molecular Formula: C32H33F4N5O3
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc2c(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H33F4N5O3/c1-40-11-13-41(14-12-40)10-3-15-44-28-18-26-24(17-27(28)43-2)30(39-19-38-26)21-6-9-23(25(33)16-21)29(31(37)42)20-4-7-22(8-5-20)32(34,35)36/h4-9,16-19,29H,3,10-15H2,1-2H3,(H2,37,42)
• InChIKey: YPOAPZBXPAZZSX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 170160324) is 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is COc1cc2c(-c3ccc(C(C(N)=O)c4ccc(C(F)(F)F)cc4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is YPOAPZBXPAZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O3/c1-40-11-13-41(14-12-40)10-3-15-44-28-18-26-24(17-27(28)43-2)30(39-19-38-26)21-6-9-23(25(33)16-21)29(31(37)42)20-4-7-22(8-5-20)32(34,35)36/h4-9,16-19,29H,3,10-15H2,1-2H3,(H2,37,42).

What are the key properties of 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide?

2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 611.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 170160324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).