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

C33H35N7O3S — CID 164623525

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 164623525) has the molecular formula C33H35N7O3S and a molecular weight of 609.76 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]benzenesulfonamide.

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]benzenesulfonamide
• PubChem CID: 164623525
• Molecular Formula: C33H35N7O3S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.25
• 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]benzenesulfonamide
• SMILES: Cc1cc(-c2cnc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1
• InChI: InChI=1S/C33H35N7O3S/c1-22-17-26(5-4-13-34)18-23(2)31(22)43-32-30(27-10-14-36-24(3)19-27)20-37-33(39-32)38-28-11-15-40(16-12-28)21-25-6-8-29(9-7-25)44(35,41)42/h4-10,14,17-20,28H,11-12,15-16,21H2,1-3H3,(H2,35,41,42)(H,37,38,39)/b5-4+
• InChIKey: LOZBUIBUSWRQOR-SNAWJCMRSA-N
• XLogP: 5.52
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.52
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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

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]benzenesulfonamide (CID 164623525) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

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]benzenesulfonamide?

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]benzenesulfonamide is Cc1cc(-c2cnc(NC3CCN(Cc4ccc(S(N)(=O)=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]benzenesulfonamide?

The InChIKey is LOZBUIBUSWRQOR-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H35N7O3S/c1-22-17-26(5-4-13-34)18-23(2)31(22)43-32-30(27-10-14-36-24(3)19-27)20-37-33(39-32)38-28-11-15-40(16-12-28)21-25-6-8-29(9-7-25)44(35,41)42/h4-10,14,17-20,28H,11-12,15-16,21H2,1-3H3,(H2,35,41,42)(H,37,38,39)/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]benzenesulfonamide?

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 609.76 g/mol, XLogP of 5.52, 9 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-methyl-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 164623525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).