3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C26H30N8O2S — CID 56676977

About 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56676977) has the molecular formula C26H30N8O2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
• PubChem CID: 56676977
• Molecular Formula: C26H30N8O2S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.22
• IUPAC Name: 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
• SMILES: Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)n[nH]3)c2)c1
• InChI: InChI=1S/C26H30N8O2S/c1-18-6-4-9-22(14-18)37(35,36)32-21-8-5-7-20(15-21)23-16-25(31-30-23)29-24-17-26(28-19(2)27-24)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13H2,1-3H3,(H2,27,28,29,30,31)
• InChIKey: ZEFQETLZQIQBNG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?

The IUPAC name of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56676977) is 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)n[nH]3)c2)c1.

What is the InChIKey of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?

The InChIKey is ZEFQETLZQIQBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-18-6-4-9-22(14-18)37(35,36)32-21-8-5-7-20(15-21)23-16-25(31-30-23)29-24-17-26(28-19(2)27-24)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13H2,1-3H3,(H2,27,28,29,30,31).

What are the key properties of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?

3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 518.65 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).