4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

C32H36N8O2S — CID 72724226

About 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 72724226) has the molecular formula C32H36N8O2S and a molecular weight of 596.76 g/mol. Its IUPAC name is 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
• PubChem CID: 72724226
• Molecular Formula: C32H36N8O2S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.27
• IUPAC Name: 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
• SMILES: Cc1cc(C)c(Nc2cc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
• InChI: InChI=1S/C32H36N8O2S/c1-21-16-22(2)31(23(3)17-21)37-30-18-29(38-32(39-30)36-26-8-4-24(19-33)5-9-26)35-27-12-14-40(15-13-27)20-25-6-10-28(11-7-25)43(34,41)42/h4-11,16-18,27H,12-15,20H2,1-3H3,(H2,34,41,42)(H3,35,36,37,38,39)
• InChIKey: QKJQNOAIQIBWTB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 149.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 72724226) is 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C)c(Nc2cc(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.

What is the InChIKey of 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The InChIKey is QKJQNOAIQIBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2S/c1-21-16-22(2)31(23(3)17-21)37-30-18-29(38-32(39-30)36-26-8-4-24(19-33)5-9-26)35-27-12-14-40(15-13-27)20-25-6-10-28(11-7-25)43(34,41)42/h4-11,16-18,27H,12-15,20H2,1-3H3,(H2,34,41,42)(H3,35,36,37,38,39).

What are the key properties of 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 596.76 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(4-cyanoanilino)-6-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 72724226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).