1-[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine | C16H12ClN5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9JG3
FormulaC16H12ClN5S
IUPAC InChI Key
CJVYTORHCUQKCG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12ClN5S/c1-9-6-13(18)22(21-9)15-14-12(7-23-16(14)20-8-19-15)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3
IUPAC Name
2-[5-(4-chlorophenyl)thieno[3,2-e]pyrimidin-4-yl]-5-methylpyrazol-3-amine
Common Name1-[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=CS[C]2=C1C(=[N]=[CH]=[N]=2)n1nc(cc1N)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320303
ChemSpider ID724504
ChEMBL ID 1305106
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:18:43 (hh:mm:ss)

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