N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

C28H32N6O3S — CID 155553872

About N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide

N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 155553872) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 155553872
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1
• InChI: InChI=1S/C28H32N6O3S/c1-20-17-23(5-4-13-29)18-21(2)27(20)37-26-10-14-30-28(32-26)31-24-8-6-22(7-9-24)19-34-15-11-25(12-16-34)33-38(3,35)36/h4-10,14,17-18,25,33H,11-12,15-16,19H2,1-3H3,(H,30,31,32)/b5-4+
• InChIKey: PNXTVJPPVFEKCU-SNAWJCMRSA-N
• XLogP: 4.68
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.68
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 N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide (CID 155553872) is N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1.

What is the InChIKey of N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?

The InChIKey is PNXTVJPPVFEKCU-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-20-17-23(5-4-13-29)18-21(2)27(20)37-26-10-14-30-28(32-26)31-24-8-6-22(7-9-24)19-34-15-11-25(12-16-34)33-38(3,35)36/h4-10,14,17-18,25,33H,11-12,15-16,19H2,1-3H3,(H,30,31,32)/b5-4+.

What are the key properties of N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide?

N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 155553872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).