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

C41H40ClFN4O4 — CID 177374898

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

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine (PubChem CID 177374898) has the molecular formula C41H40ClFN4O4 and a molecular weight of 707.25 g/mol. Its IUPAC name is N-(3-chloro-2-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-2-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine
• PubChem CID: 177374898
• Molecular Formula: C41H40ClFN4O4
• Molecular Weight: 707.25 g/mol
• Exact Mass: 706.27
• IUPAC Name: N-(3-chloro-2-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(Nc3cccc(Cl)c3F)ncnc2cc1OC
• InChI: InChI=1S/C41H40ClFN4O4/c1-27-30(13-9-14-32(27)28-11-5-4-6-12-28)25-51-31-18-17-29(37(21-31)48-2)24-44-19-7-8-20-50-39-22-33-36(23-38(39)49-3)45-26-46-41(33)47-35-16-10-15-34(42)40(35)43/h4-6,9-18,21-23,26,44H,7-8,19-20,24-25H2,1-3H3,(H,45,46,47)
• InChIKey: SGMKJWDGNACVOF-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-2-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-2-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine (CID 177374898) is N-(3-chloro-2-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-2-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-2-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(Nc3cccc(Cl)c3F)ncnc2cc1OC.

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

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

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

N-(3-chloro-2-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-2-fluorophenyl)-7-methoxy-6-[4-[[2-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butoxy]quinazolin-4-amine is sourced from PubChem (CID 177374898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).