methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate

C33H32ClFN4O4 — CID 69008001

About methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate

methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate (PubChem CID 69008001) has the molecular formula C33H32ClFN4O4 and a molecular weight of 603.09 g/mol. Its IUPAC name is methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate
• PubChem CID: 69008001
• Molecular Formula: C33H32ClFN4O4
• Molecular Weight: 603.09 g/mol
• Exact Mass: 602.21
• IUPAC Name: methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate
• SMILES: COC(=O)CCCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C33H32ClFN4O4/c1-41-32(40)8-3-2-4-15-36-19-26-11-14-30(43-26)23-9-12-29-27(17-23)33(38-21-37-29)39-25-10-13-31(28(34)18-25)42-20-22-6-5-7-24(35)16-22/h5-7,9-14,16-18,21,36H,2-4,8,15,19-20H2,1H3,(H,37,38,39)
• InChIKey: QWZWVXJTWNUIKR-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.09
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate (CID 69008001) is methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate.

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

The canonical SMILES for methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate is COC(=O)CCCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

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

The InChIKey is QWZWVXJTWNUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O4/c1-41-32(40)8-3-2-4-15-36-19-26-11-14-30(43-26)23-9-12-29-27(17-23)33(38-21-37-29)39-25-10-13-31(28(34)18-25)42-20-22-6-5-7-24(35)16-22/h5-7,9-14,16-18,21,36H,2-4,8,15,19-20H2,1H3,(H,37,38,39).

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

methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate has a molecular weight of 603.09 g/mol, XLogP of 7.83, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]hexanoate is sourced from PubChem (CID 69008001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).