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

C34H35N7O2 — CID 164612800

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 164612800) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• PubChem CID: 164612800
• Molecular Formula: C34H35N7O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.29
• IUPAC Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
• SMILES: Cc1cc(-c2cnc(NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1
• InChI: InChI=1S/C34H35N7O2/c1-22-17-26(5-4-13-35)18-23(2)31(22)43-33-30(28-10-14-37-24(3)19-28)20-38-34(40-33)39-29-11-15-41(16-12-29)21-25-6-8-27(9-7-25)32(36)42/h4-10,14,17-20,29H,11-12,15-16,21H2,1-3H3,(H2,36,42)(H,38,39,40)/b5-4+
• InChIKey: OVKNRNFVIRHEBO-SNAWJCMRSA-N
• XLogP: 5.97
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.97
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-(2-methyl-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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 164612800) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-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-methyl-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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(-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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

The InChIKey is OVKNRNFVIRHEBO-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-22-17-26(5-4-13-35)18-23(2)31(22)43-33-30(28-10-14-37-24(3)19-28)20-38-34(40-33)39-29-11-15-41(16-12-29)21-25-6-8-27(9-7-25)32(36)42/h4-10,14,17-20,29H,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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 573.70 g/mol, XLogP of 5.97, 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-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 164612800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).