2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile

C27H31N5O2S — CID 176710106

About 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile

2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile (PubChem CID 176710106) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
• PubChem CID: 176710106
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
• SMILES: CNc1nc(SCC2(C)C=CC=C(CCN)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
• InChI: InChI=1S/C27H31N5O2S/c1-27(11-4-5-19(15-27)10-12-28)18-35-26-23(17-30)24(22(16-29)25(31-2)32-26)20-6-8-21(9-7-20)34-14-13-33-3/h4-9,11H,10,12-15,18,28H2,1-3H3,(H,31,32)
• InChIKey: VXGWIAZENRQRQN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 116.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile (CID 176710106) is 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile is CNc1nc(SCC2(C)C=CC=C(CCN)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.

What is the InChIKey of 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?

The InChIKey is VXGWIAZENRQRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(11-4-5-19(15-27)10-12-28)18-35-26-23(17-30)24(22(16-29)25(31-2)32-26)20-6-8-21(9-7-20)34-14-13-33-3/h4-9,11H,10,12-15,18,28H2,1-3H3,(H,31,32).

What are the key properties of 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile?

2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile has a molecular weight of 489.65 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-aminoethyl)-1-methylcyclohexa-2,4-dien-1-yl]methylsulfanyl]-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).