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

C28H32ClFN8O2S — CID 59118071

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

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 59118071) has the molecular formula C28H32ClFN8O2S and a molecular weight of 599.14 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-chlorobenzenesulfonamide.

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-chlorobenzenesulfonamide
• PubChem CID: 59118071
• Molecular Formula: C28H32ClFN8O2S
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.20
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H32ClFN8O2S/c1-36-12-14-37(15-13-36)19-7-9-20(10-8-19)38-28-25(27(31)32-17-33-28)26(34-38)18-6-11-23(22(30)16-18)35-41(39,40)24-5-3-2-4-21(24)29/h2-6,11,16-17,19-20,35H,7-10,12-15H2,1H3,(H2,31,32,33)
• InChIKey: YFJXOPQVZOZDRG-UHFFFAOYSA-N
• XLogP: 4.40
• 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	599.14
LogP ≤ 5	4.40
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-chlorobenzenesulfonamide?

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-chlorobenzenesulfonamide (CID 59118071) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

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-chlorobenzenesulfonamide?

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-chlorobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)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-chlorobenzenesulfonamide?

The InChIKey is YFJXOPQVZOZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN8O2S/c1-36-12-14-37(15-13-36)19-7-9-20(10-8-19)38-28-25(27(31)32-17-33-28)26(34-38)18-6-11-23(22(30)16-18)35-41(39,40)24-5-3-2-4-21(24)29/h2-6,11,16-17,19-20,35H,7-10,12-15H2,1H3,(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]-2-chlorobenzenesulfonamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 599.14 g/mol, XLogP of 4.40, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 59118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).