N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

C73H67F6IN20O8S3 — CID 157327132

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 157327132) has the molecular formula C73H67F6IN20O8S3 and a molecular weight of 1689.56 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 157327132
• Molecular Formula: C73H67F6IN20O8S3
• Molecular Weight: 1689.56 g/mol
• Exact Mass: 1688.36
• IUPAC Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3I)c(F)c1)nn2C1CCCC1
• InChI: InChI=1S/C28H28FN7O2S.C23H19F4N7O4S.C22H20FIN6O2S/c1-35(2)23-11-5-10-20-19(23)9-6-12-24(20)39(37,38)34-22-14-13-17(15-21(22)29)26-25-27(30)31-16-32-28(25)36(33-26)18-7-3-4-8-18;24-15-9-12(20-19-21(28)29-11-30-22(19)33(31-20)14-3-1-2-4-14)5-7-16(15)32-39(37,38)18-8-6-13(23(25,26)27)10-17(18)34(35)36;23-15-11-13(9-10-17(15)29-33(31,32)18-8-4-3-7-16(18)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14/h5-6,9-16,18,34H,3-4,7-8H2,1-2H3,(H2,30,31,32);5-11,14,32H,1-4H2,(H2,28,29,30);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27)
• InChIKey: XCQVINAKIFCMKA-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 393.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1689.56
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 157327132) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3F)cccc12.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3I)c(F)c1)nn2C1CCCC1.

What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is XCQVINAKIFCMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S.C23H19F4N7O4S.C22H20FIN6O2S/c1-35(2)23-11-5-10-20-19(23)9-6-12-24(20)39(37,38)34-22-14-13-17(15-21(22)29)26-25-27(30)31-16-32-28(25)36(33-26)18-7-3-4-8-18;24-15-9-12(20-19-21(28)29-11-30-22(19)33(31-20)14-3-1-2-4-14)5-7-16(15)32-39(37,38)18-8-6-13(23(25,26)27)10-17(18)34(35)36;23-15-11-13(9-10-17(15)29-33(31,32)18-8-4-3-7-16(18)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14/h5-6,9-16,18,34H,3-4,7-8H2,1-2H3,(H2,30,31,32);5-11,14,32H,1-4H2,(H2,28,29,30);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27).

What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1689.56 g/mol, XLogP of 15.14, 17 rotatable bonds, 6 hydrogen bond donors, and 24 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]-5-(dimethylamino)naphthalene-1-sulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-iodobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).