4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

C33H36N6O3S — CID 72724363

About 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 72724363) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 72724363
• Molecular Formula: C33H36N6O3S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.26
• IUPAC Name: 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
• InChI: InChI=1S/C33H36N6O3S/c1-22-17-23(2)32(24(3)18-22)42-31-19-30(37-33(38-31)36-27-9-5-25(20-34)6-10-27)35-28-13-15-39(16-14-28)21-26-7-11-29(12-8-26)43(4,40)41/h5-12,17-19,28H,13-16,21H2,1-4H3,(H2,35,36,37,38)
• InChIKey: HGQXRWJAYCYTPR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• 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	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 72724363) is 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.

What is the InChIKey of 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is HGQXRWJAYCYTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-22-17-23(2)32(24(3)18-22)42-31-19-30(37-33(38-31)36-27-9-5-25(20-34)6-10-27)35-28-13-15-39(16-14-28)21-26-7-11-29(12-8-26)43(4,40)41/h5-12,17-19,28H,13-16,21H2,1-4H3,(H2,35,36,37,38).

What are the key properties of 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 596.76 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 72724363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).