4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile

C30H33N7O — CID 134817045

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile (PubChem CID 134817045) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile
• PubChem CID: 134817045
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCN(C)CC2)nc(Nc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C30H33N7O/c1-22-17-25(5-4-10-31)18-23(2)30(22)38-27-19-28(33-11-12-37-15-13-36(3)14-16-37)35-29(20-27)34-26-8-6-24(21-32)7-9-26/h4-9,17-20H,11-16H2,1-3H3,(H2,33,34,35)/b5-4+
• InChIKey: PZEAPWPRGRDPCX-SNAWJCMRSA-N
• XLogP: 5.30
• TPSA: 100.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile (CID 134817045) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCN(C)CC2)nc(Nc2ccc(C#N)cc2)c1.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile?

The InChIKey is PZEAPWPRGRDPCX-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H33N7O/c1-22-17-25(5-4-10-31)18-23(2)30(22)38-27-19-28(33-11-12-37-15-13-36(3)14-16-37)35-29(20-27)34-26-8-6-24(21-32)7-9-26/h4-9,17-20H,11-16H2,1-3H3,(H2,33,34,35)/b5-4+.

What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile?

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile has a molecular weight of 507.64 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-6-[2-(4-methylpiperazin-1-yl)ethylamino]-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 134817045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).