5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

C46H46Cl2N6O6 — CID 167160038

About 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 167160038) has the molecular formula C46H46Cl2N6O6 and a molecular weight of 849.82 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 167160038
• Molecular Formula: C46H46Cl2N6O6
• Molecular Weight: 849.82 g/mol
• Exact Mass: 848.29
• IUPAC Name: 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CNc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCO)cc5Cl)c4)c3)c(Cl)cc2CNCCO)c1
• InChI: InChI=1S/C46H46Cl2N6O6/c1-50-40-15-35(23-54-26-40)30-58-44-19-46(42(48)17-39(44)25-52-9-11-56)60-28-32-5-3-7-37(14-32)36-6-2-4-31(13-36)27-59-45-18-43(38(16-41(45)47)24-51-8-10-55)57-29-34-12-33(20-49)21-53-22-34/h2-7,12-19,21-23,26,50-52,55-56H,8-11,24-25,27-30H2,1H3
• InChIKey: UDLOUEMZAWDALW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 163.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.82
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 167160038) is 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is CNc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(CNCCO)cc5Cl)c4)c3)c(Cl)cc2CNCCO)c1.

What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is UDLOUEMZAWDALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46Cl2N6O6/c1-50-40-15-35(23-54-26-40)30-58-44-19-46(42(48)17-39(44)25-52-9-11-56)60-28-32-5-3-7-37(14-32)36-6-2-4-31(13-36)27-59-45-18-43(38(16-41(45)47)24-51-8-10-55)57-29-34-12-33(20-49)21-53-22-34/h2-7,12-19,21-23,26,50-52,55-56H,8-11,24-25,27-30H2,1H3.

What are the key properties of 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 849.82 g/mol, XLogP of 7.84, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[3-[[2-chloro-4-[(2-hydroxyethylamino)methyl]-5-[[5-(methylamino)-3-pyridinyl]methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167160038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).