5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile

C27H27N7O3S — CID 175176125

About 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile

5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 175176125) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
• PubChem CID: 175176125
• Molecular Formula: C27H27N7O3S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.19
• IUPAC Name: 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
• SMILES: Cc1cc(C=CC#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)n1
• InChI: InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)
• InChIKey: MMKBLGUSICHJOZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 135.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?

The IUPAC name of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile (CID 175176125) is 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile.

What is the SMILES notation for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?

The canonical SMILES for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile is Cc1cc(C=CC#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)n1.

What is the InChIKey of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?

The InChIKey is MMKBLGUSICHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32).

What are the key properties of 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile?

5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 529.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 175176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).