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

C22H21FN6O2S — CID 59981390

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H21FN6O2S/c23-17-12-14(10-11-18(17)28-32(30,31)16-8-2-1-3-9-16)20-19-21(24)25-13-26-22(19)29(27-20)15-6-4-5-7-15/h1-3,8-13,15,28H,4-7H2,(H2,24,25,26)
InChIKeyJYGFWXQCPHLULA-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.13
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide (PubChem CID 59981390) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
PubChem CID59981390
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C22H21FN6O2S/c23-17-12-14(10-11-18(17)28-32(30,31)16-8-2-1-3-9-16)20-19-21(24)25-13-26-22(19)29(27-20)15-6-4-5-7-15/h1-3,8-13,15,28H,4-7H2,(H2,24,25,26)
InChIKeyJYGFWXQCPHLULA-UHFFFAOYSA-N
XLogP4.13
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.13
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-phenylbenzenesulfonamide
CID 59981440
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
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]-3-chloro-2-methylbenzenesulfonamide
CID 59981393
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-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
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
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
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(4-fluorophenoxy)benzenesulfonamide;N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-phenylbenzenesulfonamide
CID 161471859

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide (CID 59981390) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccccc3)c(F)c1)nn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide?
The InChIKey is JYGFWXQCPHLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c23-17-12-14(10-11-18(17)28-32(30,31)16-8-2-1-3-9-16)20-19-21(24)25-13-26-22(19)29(27-20)15-6-4-5-7-15/h1-3,8-13,15,28H,4-7H2,(H2,24,25,26).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]benzenesulfonamide has a molecular weight of 452.52 g/mol, XLogP of 4.13, 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]benzenesulfonamide is sourced from PubChem (CID 59981390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).