N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine

C41H40ClFN4O4 — CID 177374875

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine (PubChem CID 177374875) has the molecular formula C41H40ClFN4O4 and a molecular weight of 707.25 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine
• PubChem CID: 177374875
• Molecular Formula: C41H40ClFN4O4
• Molecular Weight: 707.25 g/mol
• Exact Mass: 706.27
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine
• SMILES: COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
• InChI: InChI=1S/C41H40ClFN4O4/c1-27-30(12-9-13-33(27)28-10-5-4-6-11-28)25-51-32-16-14-29(38(21-32)48-2)24-44-18-7-8-19-50-40-22-34-37(23-39(40)49-3)45-26-46-41(34)47-31-15-17-36(43)35(42)20-31/h4-6,9-17,20-23,26,44H,7-8,18-19,24-25H2,1-3H3,(H,45,46,47)
• InChIKey: ZJEUDIZHIOQKSL-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 86.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.25
LogP ≤ 5	9.69
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 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine (CID 177374875) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine is COc1cc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine?

The InChIKey is ZJEUDIZHIOQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClFN4O4/c1-27-30(12-9-13-33(27)28-10-5-4-6-11-28)25-51-32-16-14-29(38(21-32)48-2)24-44-18-7-8-19-50-40-22-34-37(23-39(40)49-3)45-26-46-41(34)47-31-15-17-36(43)35(42)20-31/h4-6,9-17,20-23,26,44H,7-8,18-19,24-25H2,1-3H3,(H,45,46,47).

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine has a molecular weight of 707.25 g/mol, XLogP of 9.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine is sourced from PubChem (CID 177374875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).