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2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

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2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SpectraBase Compound ID 3xK3ws8FUB2
InChI InChI=1S/C22H21N5OS/c1-15-8-16(2)10-18(9-15)26-20(28)13-29-22-19-11-25-27(21(19)23-14-24-22)12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKey DDWOGPZNWSHWSB-UHFFFAOYSA-N
Mol Weight 403.5 g/mol
Molecular Formula C22H21N5OS
Exact Mass 403.146681 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 839Mv2GLgpG
Name 2-[(1-Benzyl-1H-pyrazolo[3,4-D]pyrimidin-4-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 403.146681489 u
Formula C22H21N5OS
InChI InChI=1S/C22H21N5OS/c1-15-8-16(2)10-18(9-15)26-20(28)13-29-22-19-11-25-27(21(19)23-14-24-22)12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKey DDWOGPZNWSHWSB-UHFFFAOYSA-N
Molecular Weight 403.504 g/mol
SMILES N(C1=CC(C)=CC(=C1)C)C(CSC=1C2=C(N(N=C2)CC2=CC=CC=C2)N=CN1)=O