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

C22H19F3N6O2S — CID 59981318

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3F)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H19F3N6O2S/c23-13-6-8-18(16(25)10-13)34(32,33)30-17-7-5-12(9-15(17)24)20-19-21(26)27-11-28-22(19)31(29-20)14-3-1-2-4-14/h5-11,14,30H,1-4H2,(H2,26,27,28)
InChIKeyPEKWUIVDTABFJI-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.41
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 59981318) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide
PubChem CID59981318
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3F)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H19F3N6O2S/c23-13-6-8-18(16(25)10-13)34(32,33)30-17-7-5-12(9-15(17)24)20-19-21(26)27-11-28-22(19)31(29-20)14-3-1-2-4-14/h5-11,14,30H,1-4H2,(H2,26,27,28)
InChIKeyPEKWUIVDTABFJI-UHFFFAOYSA-N
XLogP4.41
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide (CID 59981318) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3F)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is PEKWUIVDTABFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c23-13-6-8-18(16(25)10-13)34(32,33)30-17-7-5-12(9-15(17)24)20-19-21(26)27-11-28-22(19)31(29-20)14-3-1-2-4-14/h5-11,14,30H,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]-2,4-difluorobenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 488.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 59981318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).