N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine

C56H64Cl2N6O4 — CID 167074064

About N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine

N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 167074064) has the molecular formula C56H64Cl2N6O4 and a molecular weight of 956.07 g/mol. Its IUPAC name is N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
• PubChem CID: 167074064
• Molecular Formula: C56H64Cl2N6O4
• Molecular Weight: 956.07 g/mol
• Exact Mass: 954.44
• IUPAC Name: N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7C=N7)c6)c(CNCCC(C)C)cc5Cl)c4C)c3C)c(Cl)cc2CNCCC(C)C)c1
• InChI: InChI=1S/C56H64Cl2N6O4/c1-36(2)14-16-60-29-46-20-50(57)55(22-53(46)65-32-41-18-40(24-59-7)25-62-26-41)67-34-43-10-8-12-48(38(43)5)49-13-9-11-44(39(49)6)35-68-56-23-54(47(21-51(56)58)30-61-17-15-37(3)4)66-33-42-19-45(28-63-27-42)52-31-64-52/h8-13,18-28,31,36-37,52,60-61H,14-17,29-30,32-35H2,1-7H3/b59-24+
• InChIKey: PDKWVOPCNBIWAQ-AAACPCDESA-N
• XLogP: 12.83
• TPSA: 111.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.07
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The IUPAC name of N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine (CID 167074064) is N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine.

What is the SMILES notation for N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The canonical SMILES for N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C7C=N7)c6)c(CNCCC(C)C)cc5Cl)c4C)c3C)c(Cl)cc2CNCCC(C)C)c1.

What is the InChIKey of N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

The InChIKey is PDKWVOPCNBIWAQ-AAACPCDESA-N. The full InChI is InChI=1S/C56H64Cl2N6O4/c1-36(2)14-16-60-29-46-20-50(57)55(22-53(46)65-32-41-18-40(24-59-7)25-62-26-41)67-34-43-10-8-12-48(38(43)5)49-13-9-11-44(39(49)6)35-68-56-23-54(47(21-51(56)58)30-61-17-15-37(3)4)66-33-42-19-45(28-63-27-42)52-31-64-52/h8-13,18-28,31,36-37,52,60-61H,14-17,29-30,32-35H2,1-7H3/b59-24+.

What are the key properties of N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine?

N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 956.07 g/mol, XLogP of 12.83, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[3-[[5-[[5-(2H-azirin-2-yl)-3-pyridinyl]methoxy]-2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 167074064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).