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

C28H31ClF2N8O2S — CID 59118098

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

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 59118098) has the molecular formula C28H31ClF2N8O2S and a molecular weight of 617.13 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-chloro-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]-2-chloro-4-fluorobenzenesulfonamide
• PubChem CID: 59118098
• Molecular Formula: C28H31ClF2N8O2S
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.19
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H31ClF2N8O2S/c1-37-10-12-38(13-11-37)19-4-6-20(7-5-19)39-28-25(27(32)33-16-34-28)26(35-39)17-2-8-23(22(31)14-17)36-42(40,41)24-9-3-18(30)15-21(24)29/h2-3,8-9,14-16,19-20,36H,4-7,10-13H2,1H3,(H2,32,33,34)
• InChIKey: QNYGHNPMEXTFBG-UHFFFAOYSA-N
• XLogP: 4.54
• 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	617.13
LogP ≤ 5	4.54
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-chloro-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]-2-chloro-4-fluorobenzenesulfonamide (CID 59118098) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-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]-2-chloro-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]-2-chloro-4-fluorobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5Cl)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-chloro-4-fluorobenzenesulfonamide?

The InChIKey is QNYGHNPMEXTFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N8O2S/c1-37-10-12-38(13-11-37)19-4-6-20(7-5-19)39-28-25(27(32)33-16-34-28)26(35-39)17-2-8-23(22(31)14-17)36-42(40,41)24-9-3-18(30)15-21(24)29/h2-3,8-9,14-16,19-20,36H,4-7,10-13H2,1H3,(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-chloro-4-fluorobenzenesulfonamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 617.13 g/mol, XLogP of 4.54, 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-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59118098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).