N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide

C66H59ClF5N19O8S3 — CID 157151821

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide (PubChem CID 157151821) has the molecular formula C66H59ClF5N19O8S3 and a molecular weight of 1472.97 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
• PubChem CID: 157151821
• Molecular Formula: C66H59ClF5N19O8S3
• Molecular Weight: 1472.97 g/mol
• Exact Mass: 1471.36
• IUPAC Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3c(F)cccc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Cl)c3)c(F)c1)nn2C1CCCC1
• InChI: InChI=1S/C22H20ClFN6O2S.C22H19F3N6O2S.C22H20FN7O4S/c23-14-4-3-7-16(11-14)33(31,32)29-18-9-8-13(10-17(18)24)20-19-21(25)26-12-27-22(19)30(28-20)15-5-1-2-6-15;23-14-6-3-7-15(24)20(14)34(32,33)30-17-9-8-12(10-16(17)25)19-18-21(26)27-11-28-22(18)31(29-19)13-4-1-2-5-13;23-17-11-13(5-10-18(17)28-35(33,34)16-8-6-15(7-9-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-3-1-2-4-14/h3-4,7-12,15,29H,1-2,5-6H2,(H2,25,26,27);3,6-11,13,30H,1-2,4-5H2,(H2,26,27,28);5-12,14,28H,1-4H2,(H2,24,25,26)
• InChIKey: ALIOOXRYRTZNTC-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 390.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1472.97
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide (CID 157151821) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3c(F)cccc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(Cl)c3)c(F)c1)nn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?

The InChIKey is ALIOOXRYRTZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S.C22H19F3N6O2S.C22H20FN7O4S/c23-14-4-3-7-16(11-14)33(31,32)29-18-9-8-13(10-17(18)24)20-19-21(25)26-12-27-22(19)30(28-20)15-5-1-2-6-15;23-14-6-3-7-15(24)20(14)34(32,33)30-17-9-8-12(10-16(17)25)19-18-21(26)27-11-28-22(18)31(29-19)13-4-1-2-5-13;23-17-11-13(5-10-18(17)28-35(33,34)16-8-6-15(7-9-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-3-1-2-4-14/h3-4,7-12,15,29H,1-2,5-6H2,(H2,25,26,27);3,6-11,13,30H,1-2,4-5H2,(H2,26,27,28);5-12,14,28H,1-4H2,(H2,24,25,26).

What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide has a molecular weight of 1472.97 g/mol, XLogP of 13.23, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chlorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 157151821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).