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

C22H20ClFN6O2S — CID 59981322

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H20ClFN6O2S/c23-15-7-3-4-8-18(15)33(31,32)29-17-10-9-13(11-16(17)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14/h3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27)
InChIKeySVKFNYISYQPGBY-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.78
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 59981322) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID59981322
Molecular FormulaC22H20ClFN6O2S
Molecular Weight486.96 g/mol
Exact Mass486.10
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H20ClFN6O2S/c23-15-7-3-4-8-18(15)33(31,32)29-17-10-9-13(11-16(17)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14/h3-4,7-12,14,29H,1-2,5-6H2,(H2,25,26,27)
InChIKeySVKFNYISYQPGBY-UHFFFAOYSA-N
XLogP4.78
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 59981393
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 59981413
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
CID 59981390
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 59981440
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 59981326
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide;N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-2,5-dimethoxybenzenesulfonamide
CID 161130213
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839
N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 164769266

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 59981322) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is SVKFNYISYQPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c23-15-7-3-4-8-18(15)33(31,32)29-17-10-9-13(11-16(17)24)20-19-21(25)26-12-27-22(19)30(28-20)14-5-1-2-6-14/h3-4,7-12,14,29H,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]-2-chlorobenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 4.78, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 59981322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).