N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide

C67H59BrClF7N18O6S3 — CID 160702349

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 160702349) has the molecular formula C67H59BrClF7N18O6S3 and a molecular weight of 1556.87 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 160702349
• Molecular Formula: C67H59BrClF7N18O6S3
• Molecular Weight: 1556.87 g/mol
• Exact Mass: 1554.28
• IUPAC Name: N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c(F)c1)nn2C1CCCC1
• InChI: InChI=1S/C23H22F2N6O2S.C22H18BrF3N6O2S.C22H19ClF2N6O2S/c1-13-6-8-15(24)11-19(13)34(32,33)30-18-9-7-14(10-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)16-4-2-3-5-16;23-13-8-16(26)18(9-14(13)24)35(33,34)31-17-6-5-11(7-15(17)25)20-19-21(27)28-10-29-22(19)32(30-20)12-3-1-2-4-12;23-15-10-14(6-7-16(15)24)34(32,33)30-18-8-5-12(9-17(18)25)20-19-21(26)27-11-28-22(19)31(29-20)13-3-1-2-4-13/h6-12,16,30H,2-5H2,1H3,(H2,26,27,28);5-10,12,31H,1-4H2,(H2,27,28,29);5-11,13,30H,1-4H2,(H2,26,27,28)
• InChIKey: RQUABIKIMUJYLY-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 347.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.87
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide (CID 160702349) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide.

What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?

The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)c(F)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)c(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]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?

The InChIKey is RQUABIKIMUJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S.C22H18BrF3N6O2S.C22H19ClF2N6O2S/c1-13-6-8-15(24)11-19(13)34(32,33)30-18-9-7-14(10-17(18)25)21-20-22(26)27-12-28-23(20)31(29-21)16-4-2-3-5-16;23-13-8-16(26)18(9-14(13)24)35(33,34)31-17-6-5-11(7-15(17)25)20-19-21(27)28-10-29-22(19)32(30-20)12-3-1-2-4-12;23-15-10-14(6-7-16(15)24)34(32,33)30-18-8-5-12(9-17(18)25)20-19-21(26)27-11-28-22(19)31(29-20)13-3-1-2-4-13/h6-12,16,30H,2-5H2,1H3,(H2,26,27,28);5-10,12,31H,1-4H2,(H2,27,28,29);5-11,13,30H,1-4H2,(H2,26,27,28).

What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide?

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 1556.87 g/mol, XLogP of 14.67, 15 rotatable bonds, 6 hydrogen bond donors, and 21 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]-4-bromo-2,5-difluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-4-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 160702349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).