5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

C40H44BrClN6O2 — CID 166905735

About 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166905735) has the molecular formula C40H44BrClN6O2 and a molecular weight of 756.19 g/mol. Its IUPAC name is 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166905735
• Molecular Formula: C40H44BrClN6O2
• Molecular Weight: 756.19 g/mol
• Exact Mass: 754.24
• IUPAC Name: 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: [H]/N=C/c1c(NCCCCN2CCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC3)cc2Cl)c1Br
• InChI: InChI=1S/C40H44BrClN6O2/c41-40-31(9-7-11-34(40)33-10-8-12-37(35(33)23-44)46-13-1-2-14-47-15-3-4-16-47)28-50-39-21-38(49-27-30-19-29(22-43)24-45-25-30)32(20-36(39)42)26-48-17-5-6-18-48/h7-12,19-21,23-25,44,46H,1-6,13-18,26-28H2/b44-23+
• InChIKey: KEUXZWJTJYIZHV-TYCBJDMUSA-N
• XLogP: 9.08
• TPSA: 97.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.19
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 166905735) is 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is [H]/N=C/c1c(NCCCCN2CCCC2)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC3)cc2Cl)c1Br.

What is the InChIKey of 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is KEUXZWJTJYIZHV-TYCBJDMUSA-N. The full InChI is InChI=1S/C40H44BrClN6O2/c41-40-31(9-7-11-34(40)33-10-8-12-37(35(33)23-44)46-13-1-2-14-47-15-3-4-16-47)28-50-39-21-38(49-27-30-19-29(22-43)24-45-25-30)32(20-36(39)42)26-48-17-5-6-18-48/h7-12,19-21,23-25,44,46H,1-6,13-18,26-28H2/b44-23+.

What are the key properties of 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 756.19 g/mol, XLogP of 9.08, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-bromo-3-[2-methanimidoyl-3-(4-pyrrolidin-1-ylbutylamino)phenyl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166905735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).