4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

C30H31N7O3S — CID 153126323

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 153126323) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
• PubChem CID: 153126323
• Molecular Formula: C30H31N7O3S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.22
• IUPAC Name: 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccncc1
• InChI: InChI=1S/C30H31N7O3S/c1-20-15-23(17-31)16-21(2)28(20)40-29-27(24-7-11-33-12-8-24)18-34-30(36-29)35-25-9-13-37(14-10-25)19-22-3-5-26(6-4-22)41(32,38)39/h3-8,11-12,15-16,18,25H,9-10,13-14,19H2,1-2H3,(H2,32,38,39)(H,34,35,36)
• InChIKey: VVWFWLMXXCEBMQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide (CID 153126323) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccncc1.

What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

The InChIKey is VVWFWLMXXCEBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-20-15-23(17-31)16-21(2)28(20)40-29-27(24-7-11-33-12-8-24)18-34-30(36-29)35-25-9-13-37(14-10-25)19-22-3-5-26(6-4-22)41(32,38)39/h3-8,11-12,15-16,18,25H,9-10,13-14,19H2,1-2H3,(H2,32,38,39)(H,34,35,36).

What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide?

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 153126323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).