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

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N-(3-chloro-4-fluorophenyl)-2-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl}acetamide
SpectraBase Compound ID DiFubLGCPcb
InChI InChI=1S/C19H12Cl2FN5OS/c20-11-1-4-13(5-2-11)27-18-14(8-25-27)19(24-10-23-18)29-9-17(28)26-12-3-6-16(22)15(21)7-12/h1-8,10H,9H2,(H,26,28)
InChIKey AEDKUKOAXXJLOY-UHFFFAOYSA-N
Mol Weight 448.3 g/mol
Molecular Formula C19H12Cl2FN5OS
Exact Mass 447.012365 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BBzfE2gIXsh
Name N-(3-Chloro-4-fluorophenyl)-2-{[1-(4-chlorophenyl)-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 447.012364762 u
Formula C19H12Cl2FN5OS
InChI InChI=1S/C19H12Cl2FN5OS/c20-11-1-4-13(5-2-11)27-18-14(8-25-27)19(24-10-23-18)29-9-17(28)26-12-3-6-16(22)15(21)7-12/h1-8,10H,9H2,(H,26,28)
InChIKey AEDKUKOAXXJLOY-UHFFFAOYSA-N
Molecular Weight 448.303 g/mol
SMILES N(C(CSC=1C2=C(N(N=C2)C2=CC=C(C=C2)Cl)N=CN1)=O)C1=CC(Cl)=C(C=C1)F