6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol

C29H32ClFN4O6 — CID 143120823

About 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol

6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol (PubChem CID 143120823) has the molecular formula C29H32ClFN4O6 and a molecular weight of 587.05 g/mol. Its IUPAC name is 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol.

Molecular Properties

• Compound Name: 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol
• PubChem CID: 143120823
• Molecular Formula: C29H32ClFN4O6
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.20
• IUPAC Name: 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol
• SMILES: CNC(O)CC(O)CC(O)COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OC
• InChI: InChI=1S/C29H32ClFN4O6/c1-32-28(38)11-20(36)10-21(37)15-41-27-12-22-24(13-26(27)39-2)33-16-34-29(22)35-19-6-7-25(23(30)9-19)40-14-17-4-3-5-18(31)8-17/h3-9,12-13,16,20-21,28,32,36-38H,10-11,14-15H2,1-2H3,(H,33,34,35)
• InChIKey: LJQVZRILMNZARW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 138.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol?

The IUPAC name of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol (CID 143120823) is 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol.

What is the SMILES notation for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol?

The canonical SMILES for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol is CNC(O)CC(O)CC(O)COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OC.

What is the InChIKey of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol?

The InChIKey is LJQVZRILMNZARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O6/c1-32-28(38)11-20(36)10-21(37)15-41-27-12-22-24(13-26(27)39-2)33-16-34-29(22)35-19-6-7-25(23(30)9-19)40-14-17-4-3-5-18(31)8-17/h3-9,12-13,16,20-21,28,32,36-38H,10-11,14-15H2,1-2H3,(H,33,34,35).

What are the key properties of 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol?

6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol has a molecular weight of 587.05 g/mol, XLogP of 4.17, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxy-1-(methylamino)hexane-1,3,5-triol is sourced from PubChem (CID 143120823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).