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

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N-(3-chloro-2-methylphenyl)-2-{[1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
SpectraBase Compound ID DvKKfQpbdGw
InChI InChI=1S/C21H18ClN5OS/c1-13-6-8-15(9-7-13)27-20-16(10-25-27)21(24-12-23-20)29-11-19(28)26-18-5-3-4-17(22)14(18)2/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKey GNGNEEQRUMJSOV-UHFFFAOYSA-N
Mol Weight 423.92 g/mol
Molecular Formula C21H18ClN5OS
Exact Mass 423.092059 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AfW8OxlxRCA
Name N-(3-Chloro-2-methylphenyl)-2-{[1-(4-methylphenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.092059093 u
Formula C21H18ClN5OS
InChI InChI=1S/C21H18ClN5OS/c1-13-6-8-15(9-7-13)27-20-16(10-25-27)21(24-12-23-20)29-11-19(28)26-18-5-3-4-17(22)14(18)2/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKey GNGNEEQRUMJSOV-UHFFFAOYSA-N
Molecular Weight 423.922 g/mol
SMILES N(C=1C(=C(Cl)C=CC1)C)C(CSC=1C2=C(N(N=C2)C=2C=CC(=CC2)C)N=CN1)=O