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

C22H20FN7O4S — CID 59981335

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H20FN7O4S/c23-17-11-13(5-10-18(17)28-35(33,34)16-8-6-15(7-9-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-3-1-2-4-14/h5-12,14,28H,1-4H2,(H2,24,25,26)
InChIKeyRPWSMSWHUSWGBK-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.04
Rot. Bonds6

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide (PubChem CID 59981335) has the molecular formula C22H20FN7O4S and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
PubChem CID59981335
Molecular FormulaC22H20FN7O4S
Molecular Weight497.51 g/mol
Exact Mass497.13
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H20FN7O4S/c23-17-11-13(5-10-18(17)28-35(33,34)16-8-6-15(7-9-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-3-1-2-4-14/h5-12,14,28H,1-4H2,(H2,24,25,26)
InChIKeyRPWSMSWHUSWGBK-UHFFFAOYSA-N
XLogP4.04
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide 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]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide (CID 59981335) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?
The InChIKey is RPWSMSWHUSWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O4S/c23-17-11-13(5-10-18(17)28-35(33,34)16-8-6-15(7-9-16)30(31)32)20-19-21(24)25-12-26-22(19)29(27-20)14-3-1-2-4-14/h5-12,14,28H,1-4H2,(H2,24,25,26).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-nitrobenzenesulfonamide has a molecular weight of 497.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-nitrobenzenesulfonamide is sourced from PubChem (CID 59981335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).