4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C33H33N7O2 — CID 149176025

About 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 149176025) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 149176025
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
• InChI: InChI=1S/C33H33N7O2/c1-22-18-25(4-3-13-34)19-23(2)30(22)42-32-29(26-9-14-36-15-10-26)20-37-33(39-32)38-28-11-16-40(17-12-28)21-24-5-7-27(8-6-24)31(35)41/h3-10,14-15,18-20,28H,11-12,16-17,21H2,1-2H3,(H2,35,41)(H,37,38,39)/b4-3+
• InChIKey: WZZXQASMLXPKFY-ONEGZZNKSA-N
• XLogP: 5.66
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.66
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-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 149176025) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

What is the SMILES notation for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1.

What is the InChIKey of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The InChIKey is WZZXQASMLXPKFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-22-18-25(4-3-13-34)19-23(2)30(22)42-32-29(26-9-14-36-15-10-26)20-37-33(39-32)38-28-11-16-40(17-12-28)21-24-5-7-27(8-6-24)31(35)41/h3-10,14-15,18-20,28H,11-12,16-17,21H2,1-2H3,(H2,35,41)(H,37,38,39)/b4-3+.

What are the key properties of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 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]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 149176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).