N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H33N7O3S — CID 170413061

About N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170413061) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170413061
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(Oc2ccc(N3CC(C)NCC3C)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C28H33N7O3S/c1-18-7-6-8-19(2)27(18)25-13-26(32-28(31-25)33-39(36,37)24-15-30-34(5)17-24)38-23-11-9-22(10-12-23)35-16-20(3)29-14-21(35)4/h6-13,15,17,20-21,29H,14,16H2,1-5H3,(H,31,32,33)
• InChIKey: WVFOFCJHQNJMON-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170413061) is N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2ccc(N3CC(C)NCC3C)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is WVFOFCJHQNJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-18-7-6-8-19(2)27(18)25-13-26(32-28(31-25)33-39(36,37)24-15-30-34(5)17-24)38-23-11-9-22(10-12-23)35-16-20(3)29-14-21(35)4/h6-13,15,17,20-21,29H,14,16H2,1-5H3,(H,31,32,33).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 547.69 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170413061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).