C23H26N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JA89
FormulaC23H26N6O2
IUPAC InChI Key
OLQPVVBNHTYONY-KOEQRZSOSA-N
IUPAC InChI
InChI=1S/C23H28N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-6,9,15,17,28H,7-8,10-14,16H2,1H3/b25-17+
IUPAC Name
N-[(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)/C=N/N[C]1=CC(=[N]=[C](=[N]=1)OCC[C]1=CC=CC=[N]=1)N1CCOCC1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID569290
ChEMBL ID 4297643
Clinial Phase (ChEMBL) 2
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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 Time34 days, 22:59:59 (hh:mm:ss)

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