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2-{[1-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}-N-(4-butylphenyl)acetamide

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2-{[1-(4-bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}-N-(4-butylphenyl)acetamide
SpectraBase Compound ID 1vx6wIGKJma
InChI InChI=1S/C23H22BrN5OS/c1-2-3-4-16-5-9-18(10-6-16)28-21(30)14-31-23-20-13-27-29(22(20)25-15-26-23)19-11-7-17(24)8-12-19/h5-13,15H,2-4,14H2,1H3,(H,28,30)
InChIKey NHTIVMAADASMKD-UHFFFAOYSA-N
Mol Weight 496.43 g/mol
Molecular Formula C23H22BrN5OS
Exact Mass 495.072845 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2tTVheD5pym
Name 2-{[1-(4-Bromophenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]sulfanyl}-N-(4-butylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 495.072844521 u
Formula C23H22BrN5OS
InChI InChI=1S/C23H22BrN5OS/c1-2-3-4-16-5-9-18(10-6-16)28-21(30)14-31-23-20-13-27-29(22(20)25-15-26-23)19-11-7-17(24)8-12-19/h5-13,15H,2-4,14H2,1H3,(H,28,30)
InChIKey NHTIVMAADASMKD-UHFFFAOYSA-N
Molecular Weight 496.427 g/mol
SMILES N(C(CSC=1C2=C(N(N=C2)C2=CC=C(C=C2)Br)N=CN1)=O)C1=CC=C(C=C1)CCCC