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

C28H24N8 — CID 73067959

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

4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 73067959) has the molecular formula C28H24N8 and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 73067959
• Molecular Formula: C28H24N8
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1NCc1cccnc1
• InChI: InChI=1S/C28H24N8/c1-19-13-22(5-3-11-29)14-20(2)26(19)35-27-25(32-17-23-6-4-12-31-16-23)18-33-28(36-27)34-24-9-7-21(15-30)8-10-24/h3-10,12-14,16,18,32H,17H2,1-2H3,(H2,33,34,35,36)
• InChIKey: UFXAVMYMGPNXTJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 122.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
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-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (CID 73067959) is 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C=CC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1NCc1cccnc1.

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

The InChIKey is UFXAVMYMGPNXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8/c1-19-13-22(5-3-11-29)14-20(2)26(19)35-27-25(32-17-23-6-4-12-31-16-23)18-33-28(36-27)34-24-9-7-21(15-30)8-10-24/h3-10,12-14,16,18,32H,17H2,1-2H3,(H2,33,34,35,36).

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

4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 472.56 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-5-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 73067959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).