1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone

C32H29ClFN5O3 — CID 73355586

About 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 73355586) has the molecular formula C32H29ClFN5O3 and a molecular weight of 586.07 g/mol. Its IUPAC name is 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 73355586
• Molecular Formula: C32H29ClFN5O3
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.19
• IUPAC Name: 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1
• InChI: InChI=1S/C32H29ClFN5O3/c1-21(40)39-13-11-38(12-14-39)18-26-7-10-30(42-26)23-5-8-29-27(16-23)32(36-20-35-29)37-25-6-9-31(28(33)17-25)41-19-22-3-2-4-24(34)15-22/h2-10,15-17,20H,11-14,18-19H2,1H3,(H,35,36,37)
• InChIKey: IOWFCZSAGHCMTJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone (CID 73355586) is 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.

What is the InChIKey of 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is IOWFCZSAGHCMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5O3/c1-21(40)39-13-11-38(12-14-39)18-26-7-10-30(42-26)23-5-8-29-27(16-23)32(36-20-35-29)37-25-6-9-31(28(33)17-25)41-19-22-3-2-4-24(34)15-22/h2-10,15-17,20H,11-14,18-19H2,1H3,(H,35,36,37).

What are the key properties of 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone?

1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 586.07 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 73355586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).