N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide

C89H85Cl2F3N22O8S4 — CID 159244013

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide
SMILESCc1cc(-c2cn(C(C)C)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)nn2C1CCCC1
InChIInChI=1S/C23H22FN5O2S.2C22H20ClFN6O2S.C22H23N5O2S/c24-19-12-15(10-11-20(19)28-32(30,31)17-8-2-1-3-9-17)18-13-29(16-6-4-5-7-16)23-21(18)22(25)26-14-27-23;23-17-10-13(8-9-18(17)29-33(31,32)16-7-3-4-14(24)11-16)20-19-21(25)26-12-27-22(19)30(28-20)15-5-1-2-6-15;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;1-14(2)27-12-18(20-21(23)24-13-25-22(20)27)16-9-10-19(15(3)11-16)26-30(28,29)17-7-5-4-6-8-17/h1-3,8-14,16,28H,4-7H2,(H2,25,26,27);3-4,7-12,15,29H,1-2,5-6H2,(H2,25,26,27);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27);4-14,26H,1-3H3,(H2,23,24,25)
InChIKeyKULIIUKPGLBOMU-UHFFFAOYSA-N
MW1846.97 g/mol
LogP18.67
Rot. Bonds20

About N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide (PubChem CID 159244013) has the molecular formula C89H85Cl2F3N22O8S4 and a molecular weight of 1846.97 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide
PubChem CID159244013
Molecular FormulaC89H85Cl2F3N22O8S4
Molecular Weight1846.97 g/mol
Exact Mass1844.51
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide
SMILESCc1cc(-c2cn(C(C)C)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)nn2C1CCCC1
InChIInChI=1S/C23H22FN5O2S.2C22H20ClFN6O2S.C22H23N5O2S/c24-19-12-15(10-11-20(19)28-32(30,31)17-8-2-1-3-9-17)18-13-29(16-6-4-5-7-16)23-21(18)22(25)26-14-27-23;23-17-10-13(8-9-18(17)29-33(31,32)16-7-3-4-14(24)11-16)20-19-21(25)26-12-27-22(19)30(28-20)15-5-1-2-6-15;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;1-14(2)27-12-18(20-21(23)24-13-25-22(20)27)16-9-10-19(15(3)11-16)26-30(28,29)17-7-5-4-6-8-17/h1-3,8-14,16,28H,4-7H2,(H2,25,26,27);3-4,7-12,15,29H,1-2,5-6H2,(H2,25,26,27);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27);4-14,26H,1-3H3,(H2,23,24,25)
InChIKeyKULIIUKPGLBOMU-UHFFFAOYSA-N
XLogP18.67
TPSA437.38 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms128
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.97
LogP ≤ 518.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide (CID 159244013) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide is Cc1cc(-c2cn(C(C)C)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3cccc(F)c3)c(Cl)c1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)cn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3F)c(Cl)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide?
The InChIKey is KULIIUKPGLBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S.2C22H20ClFN6O2S.C22H23N5O2S/c24-19-12-15(10-11-20(19)28-32(30,31)17-8-2-1-3-9-17)18-13-29(16-6-4-5-7-16)23-21(18)22(25)26-14-27-23;23-17-10-13(8-9-18(17)29-33(31,32)16-7-3-4-14(24)11-16)20-19-21(25)26-12-27-22(19)30(28-20)15-5-1-2-6-15;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;1-14(2)27-12-18(20-21(23)24-13-25-22(20)27)16-9-10-19(15(3)11-16)26-30(28,29)17-7-5-4-6-8-17/h1-3,8-14,16,28H,4-7H2,(H2,25,26,27);3-4,7-12,15,29H,1-2,5-6H2,(H2,25,26,27);3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27);4-14,26H,1-3H3,(H2,23,24,25).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide has a molecular weight of 1846.97 g/mol, XLogP of 18.67, 20 rotatable bonds, 8 hydrogen bond donors, and 26 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-chlorophenyl]-2-fluorobenzenesulfonamide;N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-fluorobenzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]benzenesulfonamide;N-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 159244013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).