4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C22H19IN6O2S — CID 122317368

About 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122317368) has the molecular formula C22H19IN6O2S and a molecular weight of 558.41 g/mol. Its IUPAC name is 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 122317368
• Molecular Formula: C22H19IN6O2S
• Molecular Weight: 558.41 g/mol
• Exact Mass: 558.03
• IUPAC Name: 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C22H19IN6O2S/c1-15-25-21(14-22(26-15)28-20-4-2-3-13-24-20)27-17-7-9-18(10-8-17)29-32(30,31)19-11-5-16(23)6-12-19/h2-14,29H,1H3,(H2,24,25,26,27,28)
• InChIKey: UOPJYZJWTZQRRR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122317368) is 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

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

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

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

The InChIKey is UOPJYZJWTZQRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN6O2S/c1-15-25-21(14-22(26-15)28-20-4-2-3-13-24-20)27-17-7-9-18(10-8-17)29-32(30,31)19-11-5-16(23)6-12-19/h2-14,29H,1H3,(H2,24,25,26,27,28).

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

4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 558.41 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122317368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).