4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide

C23H19FN10O2S — CID 122317339

About 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide

4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122317339) has the molecular formula C23H19FN10O2S and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
• PubChem CID: 122317339
• Molecular Formula: C23H19FN10O2S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.14
• IUPAC Name: 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
• SMILES: Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)cc2)cc(Nc2ccccn2)n1
• InChI: InChI=1S/C23H19FN10O2S/c1-14-26-21(13-22(27-14)29-20-4-2-3-11-25-20)28-15-5-7-16(8-6-15)32-37(35,36)17-9-10-19(24)18(12-17)23-30-33-34-31-23/h2-13,32H,1H3,(H,30,31,33,34)(H2,25,26,27,28,29)
• InChIKey: VPWDLGYTAIVOPN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 163.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122317339) is 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)cc2)cc(Nc2ccccn2)n1.

What is the InChIKey of 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?

The InChIKey is VPWDLGYTAIVOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN10O2S/c1-14-26-21(13-22(27-14)29-20-4-2-3-11-25-20)28-15-5-7-16(8-6-15)32-37(35,36)17-9-10-19(24)18(12-17)23-30-33-34-31-23/h2-13,32H,1H3,(H,30,31,33,34)(H2,25,26,27,28,29).

What are the key properties of 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?

4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 518.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122317339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).