N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine

C40H38ClFN4O5 — CID 177374880

About N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine (PubChem CID 177374880) has the molecular formula C40H38ClFN4O5 and a molecular weight of 709.22 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine
• PubChem CID: 177374880
• Molecular Formula: C40H38ClFN4O5
• Molecular Weight: 709.22 g/mol
• Exact Mass: 708.25
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
• InChI: InChI=1S/C40H38ClFN4O5/c1-25-27(11-8-12-30(25)26-9-6-5-7-10-26)23-51-29-18-36(47-2)32(37(19-29)48-3)22-43-15-16-50-39-20-31-35(21-38(39)49-4)44-24-45-40(31)46-28-13-14-34(42)33(41)17-28/h5-14,17-21,24,43H,15-16,22-23H2,1-4H3,(H,44,45,46)
• InChIKey: LKBCVMRXHSKDPT-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 95.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.22
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine (CID 177374880) is N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC.

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

The InChIKey is LKBCVMRXHSKDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClFN4O5/c1-25-27(11-8-12-30(25)26-9-6-5-7-10-26)23-51-29-18-36(47-2)32(37(19-29)48-3)22-43-15-16-50-39-20-31-35(21-38(39)49-4)44-24-45-40(31)46-28-13-14-34(42)33(41)17-28/h5-14,17-21,24,43H,15-16,22-23H2,1-4H3,(H,44,45,46).

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

N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 709.22 g/mol, XLogP of 8.91, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-6-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 177374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).