4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C34H35N7O3 — CID 152867855

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 152867855) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 152867855
• Molecular Formula: C34H35N7O3
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.28
• IUPAC Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: COc1cc(-c2cnc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1
• InChI: InChI=1S/C34H35N7O3/c1-22-17-25(5-4-13-35)18-23(2)31(22)44-33-29(27-10-14-37-30(19-27)43-3)20-38-34(40-33)39-28-11-15-41(16-12-28)21-24-6-8-26(9-7-24)32(36)42/h4-10,14,17-20,28H,11-12,15-16,21H2,1-3H3,(H2,36,42)(H,38,39,40)/b5-4+
• InChIKey: TYUXNDRBTCIGFZ-SNAWJCMRSA-N
• XLogP: 5.67
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 152867855) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-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-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The canonical SMILES for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is COc1cc(-c2cnc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1.

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

The InChIKey is TYUXNDRBTCIGFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-22-17-25(5-4-13-35)18-23(2)31(22)44-33-29(27-10-14-37-30(19-27)43-3)20-38-34(40-33)39-28-11-15-41(16-12-28)21-24-6-8-26(9-7-24)32(36)42/h4-10,14,17-20,28H,11-12,15-16,21H2,1-3H3,(H2,36,42)(H,38,39,40)/b5-4+.

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 152867855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).