N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C28H31F3N8O2S — CID 59118079

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 59118079) has the molecular formula C28H31F3N8O2S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 59118079
• Molecular Formula: C28H31F3N8O2S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(F)cccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H31F3N8O2S/c1-37-11-13-38(14-12-37)18-6-8-19(9-7-18)39-28-24(27(32)33-16-34-28)25(35-39)17-5-10-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34)
• InChIKey: URNSMUISLVTSJK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 59118079) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(F)cccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is URNSMUISLVTSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2S/c1-37-11-13-38(14-12-37)18-6-8-19(9-7-18)39-28-24(27(32)33-16-34-28)25(35-39)17-5-10-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 600.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 59118079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).