N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide

C25H22N8O2S — CID 122317343

About N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 122317343) has the molecular formula C25H22N8O2S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
• PubChem CID: 122317343
• Molecular Formula: C25H22N8O2S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
• SMILES: Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C25H22N8O2S/c1-18-28-24(17-25(29-18)31-23-5-2-3-14-26-23)30-19-6-8-20(9-7-19)32-36(34,35)22-12-10-21(11-13-22)33-16-4-15-27-33/h2-17,32H,1H3,(H2,26,28,29,30,31)
• InChIKey: IXEXNFFMJQCERR-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?

The IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 122317343) is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide.

What is the SMILES notation for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?

The canonical SMILES for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)cc2)cc(Nc2ccccn2)n1.

What is the InChIKey of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?

The InChIKey is IXEXNFFMJQCERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2S/c1-18-28-24(17-25(29-18)31-23-5-2-3-14-26-23)30-19-6-8-20(9-7-19)32-36(34,35)22-12-10-21(11-13-22)33-16-4-15-27-33/h2-17,32H,1H3,(H2,26,28,29,30,31).

What are the key properties of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 122317343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).