4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide

C29H35N7O3S — CID 162651489

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide (PubChem CID 162651489) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
• PubChem CID: 162651489
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCCN(S(=O)(=O)N(C)C)CC3)cc2)n1
• InChI: InChI=1S/C29H35N7O3S/c1-22-19-25(7-5-13-30)20-23(2)28(22)39-27-12-14-31-29(33-27)32-26-10-8-24(9-11-26)21-35-15-6-16-36(18-17-35)40(37,38)34(3)4/h5,7-12,14,19-20H,6,15-18,21H2,1-4H3,(H,31,32,33)/b7-5+
• InChIKey: RAWNLOKTKSILNI-FNORWQNLSA-N
• XLogP: 4.48
• TPSA: 114.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide?

The IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide (CID 162651489) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide.

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

The canonical SMILES for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCCN(S(=O)(=O)N(C)C)CC3)cc2)n1.

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

The InChIKey is RAWNLOKTKSILNI-FNORWQNLSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-22-19-25(7-5-13-30)20-23(2)28(22)39-27-12-14-31-29(33-27)32-26-10-8-24(9-11-26)21-35-15-6-16-36(18-17-35)40(37,38)34(3)4/h5,7-12,14,19-20H,6,15-18,21H2,1-4H3,(H,31,32,33)/b7-5+.

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

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide has a molecular weight of 561.71 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 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]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 162651489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).