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

C25H21N9S — CID 11503923

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11503923) has the molecular formula C25H21N9S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 11503923
• Molecular Formula: C25H21N9S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.16
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1NCc1csnn1
• InChI: InChI=1S/C25H21N9S/c1-16-10-19(4-3-9-26)11-17(2)23(16)31-24-22(28-13-21-15-35-34-33-21)14-29-25(32-24)30-20-7-5-18(12-27)6-8-20/h3-8,10-11,14-15,28H,13H2,1-2H3,(H2,29,30,31,32)/b4-3+
• InChIKey: RVKLPPBGVPQDBN-ONEGZZNKSA-N
• XLogP: 5.45
• TPSA: 135.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile (CID 11503923) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1NCc1csnn1.

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

The InChIKey is RVKLPPBGVPQDBN-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21N9S/c1-16-10-19(4-3-9-26)11-17(2)23(16)31-24-22(28-13-21-15-35-34-33-21)14-29-25(32-24)30-20-7-5-18(12-27)6-8-20/h3-8,10-11,14-15,28H,13H2,1-2H3,(H2,29,30,31,32)/b4-3+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 479.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).