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

C42H42ClFN4O5 — CID 177374877

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

N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine (PubChem CID 177374877) has the molecular formula C42H42ClFN4O5 and a molecular weight of 737.27 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine
• PubChem CID: 177374877
• Molecular Formula: C42H42ClFN4O5
• Molecular Weight: 737.27 g/mol
• Exact Mass: 736.28
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
• InChI: InChI=1S/C42H42ClFN4O5/c1-27-29(13-10-14-32(27)28-11-6-5-7-12-28)25-53-31-20-38(49-2)34(39(21-31)50-3)24-45-17-8-9-18-52-41-22-33-37(23-40(41)51-4)46-26-47-42(33)48-30-15-16-36(44)35(43)19-30/h5-7,10-16,19-23,26,45H,8-9,17-18,24-25H2,1-4H3,(H,46,47,48)
• InChIKey: SRWAGSNKUFDMAT-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 95.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.27
LogP ≤ 5	9.69
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-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine (CID 177374877) is N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC.

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

The InChIKey is SRWAGSNKUFDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClFN4O5/c1-27-29(13-10-14-32(27)28-11-6-5-7-12-28)25-53-31-20-38(49-2)34(39(21-31)50-3)24-45-17-8-9-18-52-41-22-33-37(23-40(41)51-4)46-26-47-42(33)48-30-15-16-36(44)35(43)19-30/h5-7,10-16,19-23,26,45H,8-9,17-18,24-25H2,1-4H3,(H,46,47,48).

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

N-(3-chloro-4-fluorophenyl)-6-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 737.27 g/mol, XLogP of 9.69, 17 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-[4-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 177374877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).