4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol

C30H28ClFN4O3 — CID 90196858

About 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol

4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol (PubChem CID 90196858) has the molecular formula C30H28ClFN4O3 and a molecular weight of 547.03 g/mol. Its IUPAC name is 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol
• PubChem CID: 90196858
• Molecular Formula: C30H28ClFN4O3
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.18
• IUPAC Name: 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol
• SMILES: OCCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C30H28ClFN4O3/c31-26-16-23(7-10-29(26)38-18-20-4-3-5-22(32)14-20)36-30-25-15-21(6-9-27(25)34-19-35-30)28-11-8-24(39-28)17-33-12-1-2-13-37/h3-11,14-16,19,33,37H,1-2,12-13,17-18H2,(H,34,35,36)
• InChIKey: CGCGWSIFPURKFM-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 92.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
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 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol?

The IUPAC name of 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol (CID 90196858) is 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol.

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

The canonical SMILES for 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol is OCCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

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

The InChIKey is CGCGWSIFPURKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O3/c31-26-16-23(7-10-29(26)38-18-20-4-3-5-22(32)14-20)36-30-25-15-21(6-9-27(25)34-19-35-30)28-11-8-24(39-28)17-33-12-1-2-13-37/h3-11,14-16,19,33,37H,1-2,12-13,17-18H2,(H,34,35,36).

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

4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol has a molecular weight of 547.03 g/mol, XLogP of 6.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]butan-1-ol is sourced from PubChem (CID 90196858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).