5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C36H39Cl2N5O3 — CID 145296289

About 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 145296289) has the molecular formula C36H39Cl2N5O3 and a molecular weight of 660.65 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 145296289
• Molecular Formula: C36H39Cl2N5O3
• Molecular Weight: 660.65 g/mol
• Exact Mass: 659.24
• IUPAC Name: 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl
• InChI: InChI=1S/C36H39Cl2N5O3/c1-24-27(23-46-35-15-34(28(17-40)14-32(35)37)45-22-26-13-25(16-39)18-41-19-26)7-4-8-30(24)31-9-5-10-33(36(31)38)44-12-6-11-43-20-29(21-43)42(2)3/h4-5,7-10,13-15,18-19,29H,6,11-12,17,20-23,40H2,1-3H3
• InChIKey: KAOZEMFPLBHPST-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 145296289) is 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN)cc2Cl)cccc1-c1cccc(OCCCN2CC(N(C)C)C2)c1Cl.

What is the InChIKey of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KAOZEMFPLBHPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O3/c1-24-27(23-46-35-15-34(28(17-40)14-32(35)37)45-22-26-13-25(16-39)18-41-19-26)7-4-8-30(24)31-9-5-10-33(36(31)38)44-12-6-11-43-20-29(21-43)42(2)3/h4-5,7-10,13-15,18-19,29H,6,11-12,17,20-23,40H2,1-3H3.

What are the key properties of 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 660.65 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(aminomethyl)-4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145296289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).