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

C44H46ClFN4O5 — CID 177374883

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

N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine (PubChem CID 177374883) has the molecular formula C44H46ClFN4O5 and a molecular weight of 765.33 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine
• PubChem CID: 177374883
• Molecular Formula: C44H46ClFN4O5
• Molecular Weight: 765.33 g/mol
• Exact Mass: 764.31
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
• InChI: InChI=1S/C44H46ClFN4O5/c1-29-31(15-12-16-34(29)30-13-8-7-9-14-30)27-55-33-22-40(51-2)36(41(23-33)52-3)26-47-19-10-5-6-11-20-54-43-24-35-39(25-42(43)53-4)48-28-49-44(35)50-32-17-18-38(46)37(45)21-32/h7-9,12-18,21-25,28,47H,5-6,10-11,19-20,26-27H2,1-4H3,(H,48,49,50)
• InChIKey: ZJSVPMISCNDWRC-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 95.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.33
LogP ≤ 5	10.48
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-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine (CID 177374883) is N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC.

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

The InChIKey is ZJSVPMISCNDWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClFN4O5/c1-29-31(15-12-16-34(29)30-13-8-7-9-14-30)27-55-33-22-40(51-2)36(41(23-33)52-3)26-47-19-10-5-6-11-20-54-43-24-35-39(25-42(43)53-4)48-28-49-44(35)50-32-17-18-38(46)37(45)21-32/h7-9,12-18,21-25,28,47H,5-6,10-11,19-20,26-27H2,1-4H3,(H,48,49,50).

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

N-(3-chloro-4-fluorophenyl)-6-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 765.33 g/mol, XLogP of 10.48, 19 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-[6-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]hexoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 177374883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).