N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine

C43H44ClFN4O5 — CID 177374882

About N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine (PubChem CID 177374882) has the molecular formula C43H44ClFN4O5 and a molecular weight of 751.30 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine
• PubChem CID: 177374882
• Molecular Formula: C43H44ClFN4O5
• Molecular Weight: 751.30 g/mol
• Exact Mass: 750.30
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
• InChI: InChI=1S/C43H44ClFN4O5/c1-28-30(14-11-15-33(28)29-12-7-5-8-13-29)26-54-32-21-39(50-2)35(40(22-32)51-3)25-46-18-9-6-10-19-53-42-23-34-38(24-41(42)52-4)47-27-48-43(34)49-31-16-17-37(45)36(44)20-31/h5,7-8,11-17,20-24,27,46H,6,9-10,18-19,25-26H2,1-4H3,(H,47,48,49)
• InChIKey: AFJGGZNITGUTBL-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 95.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.30
LogP ≤ 5	10.09
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-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine (CID 177374882) is N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine?

The InChIKey is AFJGGZNITGUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClFN4O5/c1-28-30(14-11-15-33(28)29-12-7-5-8-13-29)26-54-32-21-39(50-2)35(40(22-32)51-3)25-46-18-9-6-10-19-53-42-23-34-38(24-41(42)52-4)47-27-48-43(34)49-31-16-17-37(45)36(44)20-31/h5,7-8,11-17,20-24,27,46H,6,9-10,18-19,25-26H2,1-4H3,(H,47,48,49).

What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-6-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 751.30 g/mol, XLogP of 10.09, 18 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-[5-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]pentoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 177374882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).