N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide

C28H30F4N8O2S — CID 20817392

About N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide (PubChem CID 20817392) has the molecular formula C28H30F4N8O2S and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide
• PubChem CID: 20817392
• Molecular Formula: C28H30F4N8O2S
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide
• SMILES: CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)c(F)c5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H30F4N8O2S/c1-38-10-6-17(7-11-38)39-12-8-18(9-13-39)40-28-23(27(33)34-15-35-28)26(36-40)16-2-4-21(20(30)14-16)37-43(41,42)22-5-3-19(29)24(31)25(22)32/h2-5,14-15,17-18,37H,6-13H2,1H3,(H2,33,34,35)
• InChIKey: MJSWKDOIPBMTKJ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide (CID 20817392) is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide is CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)c(F)c5F)c(F)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide?

The InChIKey is MJSWKDOIPBMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O2S/c1-38-10-6-17(7-11-38)39-12-8-18(9-13-39)40-28-23(27(33)34-15-35-28)26(36-40)16-2-4-21(20(30)14-16)37-43(41,42)22-5-3-19(29)24(31)25(22)32/h2-5,14-15,17-18,37H,6-13H2,1H3,(H2,33,34,35).

What are the key properties of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide?

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 618.66 g/mol, XLogP of 4.16, 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-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 20817392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).