4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide

C25H26BrClN6O3S — CID 24959497

About 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide

4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide (PubChem CID 24959497) has the molecular formula C25H26BrClN6O3S and a molecular weight of 605.95 g/mol. Its IUPAC name is 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide
• PubChem CID: 24959497
• Molecular Formula: C25H26BrClN6O3S
• Molecular Weight: 605.95 g/mol
• Exact Mass: 604.07
• IUPAC Name: 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br
• InChI: InChI=1S/C25H26BrClN6O3S/c1-15-9-17(12-28)10-16(2)23(15)36-24-21(26)13-30-25(32-24)31-19-5-7-33(8-6-19)14-18-3-4-20(11-22(18)27)37(29,34)35/h3-4,9-11,13,19H,5-8,14H2,1-2H3,(H2,29,34,35)(H,30,31,32)
• InChIKey: FSWQPMBPANILIX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide?

The IUPAC name of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide (CID 24959497) is 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide.

What is the SMILES notation for 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide?

The canonical SMILES for 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br.

What is the InChIKey of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide?

The InChIKey is FSWQPMBPANILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN6O3S/c1-15-9-17(12-28)10-16(2)23(15)36-24-21(26)13-30-25(32-24)31-19-5-7-33(8-6-19)14-18-3-4-20(11-22(18)27)37(29,34)35/h3-4,9-11,13,19H,5-8,14H2,1-2H3,(H2,29,34,35)(H,30,31,32).

What are the key properties of 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide?

4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide has a molecular weight of 605.95 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 24959497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).