N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide

C89H80F5N27O12S4 — CID 158157498

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide (PubChem CID 158157498) has the molecular formula C89H80F5N27O12S4 and a molecular weight of 1943.05 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide
• PubChem CID: 158157498
• Molecular Formula: C89H80F5N27O12S4
• Molecular Weight: 1943.05 g/mol
• Exact Mass: 1941.53
• IUPAC Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide
• SMILES: N#Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1
• InChI: InChI=1S/C23H20FN7O2S.C22H20F2N6O2S.2C22H20FN7O4S/c24-17-11-14(9-10-18(17)30-34(32,33)19-8-4-1-5-15(19)12-25)21-20-22(26)27-13-28-23(20)31(29-21)16-6-2-3-7-16;23-15-7-3-4-8-18(15)33(31,32)29-17-10-9-13(11-16(17)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14;23-15-11-13(9-10-16(15)28-35(33,34)18-8-4-3-7-17(18)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-5-1-2-6-14;23-17-10-13(8-9-18(17)28-35(33,34)16-7-3-6-15(11-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-4-1-2-5-14/h1,4-5,8-11,13,16,30H,2-3,6-7H2,(H2,26,27,28);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27);3-4,7-12,14,28H,1-2,5-6H2,(H2,24,25,26);3,6-12,14,28H,1-2,4-5H2,(H2,24,25,26)
• InChIKey: GVVJNMDYRGFPPL-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 573.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1943.05
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide (CID 158157498) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1.

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

The InChIKey is GVVJNMDYRGFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S.C22H20F2N6O2S.2C22H20FN7O4S/c24-17-11-14(9-10-18(17)30-34(32,33)19-8-4-1-5-15(19)12-25)21-20-22(26)27-13-28-23(20)31(29-21)16-6-2-3-7-16;23-15-7-3-4-8-18(15)33(31,32)29-17-10-9-13(11-16(17)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14;23-15-11-13(9-10-16(15)28-35(33,34)18-8-4-3-7-17(18)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-5-1-2-6-14;23-17-10-13(8-9-18(17)28-35(33,34)16-7-3-6-15(11-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-4-1-2-5-14/h1,4-5,8-11,13,16,30H,2-3,6-7H2,(H2,26,27,28);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27);3-4,7-12,14,28H,1-2,5-6H2,(H2,24,25,26);3,6-12,14,28H,1-2,4-5H2,(H2,24,25,26).

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide has a molecular weight of 1943.05 g/mol, XLogP of 16.35, 22 rotatable bonds, 8 hydrogen bond donors, and 33 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]-2-cyanobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitrobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 158157498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).