4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile

C27H21N7 — CID 11539515

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 11539515) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 11539515
• Molecular Formula: C27H21N7
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.19
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccnc1
• InChI: InChI=1S/C27H21N7/c1-18-13-21(5-3-11-28)14-19(2)25(18)33-26-24(22-6-4-12-30-16-22)17-31-27(34-26)32-23-9-7-20(15-29)8-10-23/h3-10,12-14,16-17H,1-2H3,(H2,31,32,33,34)/b5-3+
• InChIKey: LGIRGBYSFZLDKY-HWKANZROSA-N
• XLogP: 6.05
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile (CID 11539515) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cccnc1.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile?

The InChIKey is LGIRGBYSFZLDKY-HWKANZROSA-N. The full InChI is InChI=1S/C27H21N7/c1-18-13-21(5-3-11-28)14-19(2)25(18)33-26-24(22-6-4-12-30-16-22)17-31-27(34-26)32-23-9-7-20(15-29)8-10-23/h3-10,12-14,16-17H,1-2H3,(H2,31,32,33,34)/b5-3+.

What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile?

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11539515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).