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

C28H32F2N8O2S — CID 20817402

IUPACN-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H32F2N8O2S/c1-36-12-8-20(9-13-36)37-14-10-21(11-15-37)38-28-25(27(31)32-17-33-28)26(34-38)18-2-7-24(23(30)16-18)35-41(39,40)22-5-3-19(29)4-6-22/h2-7,16-17,20-21,35H,8-15H2,1H3,(H2,31,32,33)
InChIKeyOWSZAYRSFXVTQO-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.89
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]-4-fluorobenzenesulfonamide

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 20817402) has the molecular formula C28H32F2N8O2S and a molecular weight of 582.68 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]-4-fluorobenzenesulfonamide.

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]-4-fluorobenzenesulfonamide
PubChem CID20817402
Molecular FormulaC28H32F2N8O2S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC NameN-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESCN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H32F2N8O2S/c1-36-12-8-20(9-13-36)37-14-10-21(11-15-37)38-28-25(27(31)32-17-33-28)26(34-38)18-2-7-24(23(30)16-18)35-41(39,40)22-5-3-19(29)4-6-22/h2-7,16-17,20-21,35H,8-15H2,1H3,(H2,31,32,33)
InChIKeyOWSZAYRSFXVTQO-UHFFFAOYSA-N
XLogP3.89
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.89
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]-4-fluorobenzenesulfonamide 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
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212482
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
1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212724
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

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]-4-fluorobenzenesulfonamide?
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]-4-fluorobenzenesulfonamide (CID 20817402) is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.
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]-4-fluorobenzenesulfonamide?
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]-4-fluorobenzenesulfonamide is CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccc(F)cc5)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]-4-fluorobenzenesulfonamide?
The InChIKey is OWSZAYRSFXVTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S/c1-36-12-8-20(9-13-36)37-14-10-21(11-15-37)38-28-25(27(31)32-17-33-28)26(34-38)18-2-7-24(23(30)16-18)35-41(39,40)22-5-3-19(29)4-6-22/h2-7,16-17,20-21,35H,8-15H2,1H3,(H2,31,32,33).
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]-4-fluorobenzenesulfonamide?
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 3.89, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 20817402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).