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

C28H32F2N8O2S — CID 22347000

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

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 22347000) has the molecular formula C28H32F2N8O2S and a molecular weight of 582.68 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]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
• PubChem CID: 22347000
• Molecular Formula: C28H32F2N8O2S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H32F2N8O2S/c1-36-12-14-37(15-13-36)20-5-7-21(8-6-20)38-28-25(27(31)32-17-33-28)26(34-38)18-2-11-24(23(30)16-18)35-41(39,40)22-9-3-19(29)4-10-22/h2-4,9-11,16-17,20-21,35H,5-8,12-15H2,1H3,(H2,31,32,33)
• InChIKey: QMCHIZKTDNSONV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.89
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]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (CID 22347000) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.

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]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)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]-4-fluorobenzenesulfonamide?

The InChIKey is QMCHIZKTDNSONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S/c1-36-12-14-37(15-13-36)20-5-7-21(8-6-20)38-28-25(27(31)32-17-33-28)26(34-38)18-2-11-24(23(30)16-18)35-41(39,40)22-9-3-19(29)4-10-22/h2-4,9-11,16-17,20-21,35H,5-8,12-15H2,1H3,(H2,31,32,33).

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]-4-fluorobenzenesulfonamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 3.89, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22347000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).