5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C40H47Cl2N5O6 — CID 129046441

About 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046441) has the molecular formula C40H47Cl2N5O6 and a molecular weight of 764.75 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129046441
• Molecular Formula: C40H47Cl2N5O6
• Molecular Weight: 764.75 g/mol
• Exact Mass: 763.29
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCNCCN2CCOCC2)c1Cl
• InChI: InChI=1S/C40H47Cl2N5O6/c1-28-31(5-3-6-33(28)34-7-4-8-36(39(34)42)51-14-10-44-9-11-47-12-15-50-16-13-47)25-53-38-19-37(52-24-30-17-29(20-43)21-45-22-30)32(18-35(38)41)23-46-40(2,26-48)27-49/h3-8,17-19,21-22,44,46,48-49H,9-16,23-27H2,1-2H3
• InChIKey: JQXAZJGXPGFWTK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046441) is 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCNCCN2CCOCC2)c1Cl.

What is the InChIKey of 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is JQXAZJGXPGFWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2N5O6/c1-28-31(5-3-6-33(28)34-7-4-8-36(39(34)42)51-14-10-44-9-11-47-12-15-50-16-13-47)25-53-38-19-37(52-24-30-17-29(20-43)21-45-22-30)32(18-35(38)41)23-46-40(2,26-48)27-49/h3-8,17-19,21-22,44,46,48-49H,9-16,23-27H2,1-2H3.

What are the key properties of 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 764.75 g/mol, XLogP of 5.53, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[2-chloro-3-[2-(2-morpholin-4-ylethylamino)ethoxy]phenyl]-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).