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

C28H25FN6O2S — CID 59981334

IUPACN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C28H25FN6O2S/c29-23-16-20(26-25-27(30)31-17-32-28(25)35(33-26)21-8-4-5-9-21)12-15-24(23)34-38(36,37)22-13-10-19(11-14-22)18-6-2-1-3-7-18/h1-3,6-7,10-17,21,34H,4-5,8-9H2,(H2,30,31,32)
InChIKeyZCIVXFHYRSBJNM-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.80
Rot. Bonds6

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

N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide (PubChem CID 59981334) has the molecular formula C28H25FN6O2S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide
PubChem CID59981334
Molecular FormulaC28H25FN6O2S
Molecular Weight528.61 g/mol
Exact Mass528.17
IUPAC NameN-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(F)c1)nn2C1CCCC1
InChIInChI=1S/C28H25FN6O2S/c29-23-16-20(26-25-27(30)31-17-32-28(25)35(33-26)21-8-4-5-9-21)12-15-24(23)34-38(36,37)22-13-10-19(11-14-22)18-6-2-1-3-7-18/h1-3,6-7,10-17,21,34H,4-5,8-9H2,(H2,30,31,32)
InChIKeyZCIVXFHYRSBJNM-UHFFFAOYSA-N
XLogP5.80
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949702
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
N-[3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905159
N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905162
4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905338
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
T338C Src-IN-1
CID 54756022
2-fluoro-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537835
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide (CID 59981334) is N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(-c4ccccc4)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-phenylbenzenesulfonamide?
The InChIKey is ZCIVXFHYRSBJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S/c29-23-16-20(26-25-27(30)31-17-32-28(25)35(33-26)21-8-4-5-9-21)12-15-24(23)34-38(36,37)22-13-10-19(11-14-22)18-6-2-1-3-7-18/h1-3,6-7,10-17,21,34H,4-5,8-9H2,(H2,30,31,32).
What are the key properties of N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide?
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-4-phenylbenzenesulfonamide has a molecular weight of 528.61 g/mol, XLogP of 5.80, 6 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]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 59981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).