N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C28H31F3N8O2S — CID 20817396

IUPACN-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(F)cccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31F3N8O2S/c1-37-11-7-18(8-12-37)38-13-9-19(10-14-38)39-28-24(27(32)33-16-34-28)25(35-39)17-5-6-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-6,15-16,18-19,36H,7-14H2,1H3,(H2,32,33,34)
InChIKeyZUSQWXHOLGVXBE-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.02
Rot. Bonds6

About N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 20817396) has the molecular formula C28H31F3N8O2S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID20817396
Molecular FormulaC28H31F3N8O2S
Molecular Weight600.67 g/mol
Exact Mass600.22
IUPAC NameN-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(F)cccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31F3N8O2S/c1-37-11-7-18(8-12-37)38-13-9-19(10-14-38)39-28-24(27(32)33-16-34-28)25(35-39)17-5-6-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-6,15-16,18-19,36H,7-14H2,1H3,(H2,32,33,34)
InChIKeyZUSQWXHOLGVXBE-UHFFFAOYSA-N
XLogP4.02
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
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
T338C Src-IN-1
CID 54756022
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide
CID 118321354
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzenesulfonamide
CID 118664598
2-amino-4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664606
4-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118665005

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 20817396) is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(F)cccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is ZUSQWXHOLGVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2S/c1-37-11-7-18(8-12-37)38-13-9-19(10-14-38)39-28-24(27(32)33-16-34-28)25(35-39)17-5-6-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-6,15-16,18-19,36H,7-14H2,1H3,(H2,32,33,34).
What are the key properties of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 600.67 g/mol, XLogP of 4.02, 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-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 20817396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).