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

C24H22F4N6O2S — CID 59981326

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C24H22F4N6O2S/c1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h6-12,16,33H,2-5H2,1H3,(H2,29,30,31)
InChIKeyBSVKWKHDVVALJG-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.46
Rot. Bonds5

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 59981326) has the molecular formula C24H22F4N6O2S and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID59981326
Molecular FormulaC24H22F4N6O2S
Molecular Weight534.54 g/mol
Exact Mass534.15
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C24H22F4N6O2S/c1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h6-12,16,33H,2-5H2,1H3,(H2,29,30,31)
InChIKeyBSVKWKHDVVALJG-UHFFFAOYSA-N
XLogP5.46
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.46
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]benzenesulfonamide
CID 59981390
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-phenylbenzenesulfonamide
CID 59981440
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
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759
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
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
CID 170000301

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 59981326) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BSVKWKHDVVALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2S/c1-13-10-15(24(26,27)28)7-9-19(13)37(35,36)33-18-8-6-14(11-17(18)25)21-20-22(29)30-12-31-23(20)34(32-21)16-4-2-3-5-16/h6-12,16,33H,2-5H2,1H3,(H2,29,30,31).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.54 g/mol, XLogP of 5.46, 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-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 59981326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).