4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile

C30H28N6OS — CID 155542037

About 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 155542037) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 155542037
• Molecular Formula: C30H28N6OS
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2sccc12
• InChI: InChI=1S/C30H28N6OS/c1-20-16-24(4-3-12-31)17-21(2)27(20)37-28-26-11-15-38-29(26)35-30(34-28)33-25-9-13-36(14-10-25)19-23-7-5-22(18-32)6-8-23/h3-8,11,15-17,25H,9-10,13-14,19H2,1-2H3,(H,33,34,35)/b4-3+
• InChIKey: OPQYNBNMTVKHHP-ONEGZZNKSA-N
• XLogP: 6.59
• TPSA: 97.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
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-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile (CID 155542037) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3)CC2)nc2sccc12.

What is the InChIKey of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is OPQYNBNMTVKHHP-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H28N6OS/c1-20-16-24(4-3-12-31)17-21(2)27(20)37-28-26-11-15-38-29(26)35-30(34-28)33-25-9-13-36(14-10-25)19-23-7-5-22(18-32)6-8-23/h3-8,11,15-17,25H,9-10,13-14,19H2,1-2H3,(H,33,34,35)/b4-3+.

What are the key properties of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile?

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 520.66 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).