2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile

C31H37N5O — CID 134380362

About 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile

2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 134380362) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 134380362
• Molecular Formula: C31H37N5O
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.30
• IUPAC Name: 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: C=CC(CO)CN(CCC)c1cc(-c2cc(NC(=C)c3ccnc(C(C)(C)C#N)c3)ccc2C)ccn1
• InChI: InChI=1S/C31H37N5O/c1-7-15-36(19-24(8-2)20-37)30-17-26(12-14-34-30)28-18-27(10-9-22(28)3)35-23(4)25-11-13-33-29(16-25)31(5,6)21-32/h8-14,16-18,24,35,37H,2,4,7,15,19-20H2,1,3,5-6H3
• InChIKey: QZOXYGHERYNXNH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 85.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile (CID 134380362) is 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile is C=CC(CO)CN(CCC)c1cc(-c2cc(NC(=C)c3ccnc(C(C)(C)C#N)c3)ccc2C)ccn1.

What is the InChIKey of 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is QZOXYGHERYNXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-7-15-36(19-24(8-2)20-37)30-17-26(12-14-34-30)28-18-27(10-9-22(28)3)35-23(4)25-11-13-33-29(16-25)31(5,6)21-32/h8-14,16-18,24,35,37H,2,4,7,15,19-20H2,1,3,5-6H3.

What are the key properties of 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile?

2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 495.67 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-[2-[2-(hydroxymethyl)but-3-enyl-propylamino]-4-pyridinyl]-4-methylanilino]ethenyl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 134380362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).