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

C33H35N7O4S — CID 146738974

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 146738974) has the molecular formula C33H35N7O4S and a molecular weight of 625.76 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]benzenesulfonamide.

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]benzenesulfonamide
• PubChem CID: 146738974
• Molecular Formula: C33H35N7O4S
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.25
• 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]benzenesulfonamide
• SMILES: COc1cc(-c2cnc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc2Oc2c(C)cc(/C=C/C#N)cc2C)ccn1
• InChI: InChI=1S/C33H35N7O4S/c1-22-17-25(5-4-13-34)18-23(2)31(22)44-32-29(26-10-14-36-30(19-26)43-3)20-37-33(39-32)38-27-11-15-40(16-12-27)21-24-6-8-28(9-7-24)45(35,41)42/h4-10,14,17-20,27H,11-12,15-16,21H2,1-3H3,(H2,35,41,42)(H,37,38,39)/b5-4+
• InChIKey: RJZCUSDZGXBACC-SNAWJCMRSA-N
• XLogP: 5.22
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]benzenesulfonamide?

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]benzenesulfonamide (CID 146738974) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-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-methoxy-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-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is COc1cc(-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-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The InChIKey is RJZCUSDZGXBACC-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H35N7O4S/c1-22-17-25(5-4-13-34)18-23(2)31(22)44-32-29(26-10-14-36-30(19-26)43-3)20-37-33(39-32)38-27-11-15-40(16-12-27)21-24-6-8-28(9-7-24)45(35,41)42/h4-10,14,17-20,27H,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-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 625.76 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]benzenesulfonamide is sourced from PubChem (CID 146738974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).