C17H17N8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BL4O
FormulaC17H17N8
IUPAC InChI Key
GBUQVQPKSIZMDB-MDWZMJQESA-N
IUPAC InChI
InChI=1S/C17H18N8/c1-11-9-17(2,3)25(24-11)16-22-14(21-15(19)23-16)13(10-18)8-12-4-6-20-7-5-12/h4-8H,9,19H2,1-3H3/b13-8+
IUPAC Name
(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-pyridin-4-ylprop-2-enenitrile 2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-pyridin-4-ylprop-2-enenitrile
Common Name
Canonical SMILES (Daylight)
N#C/C(=C\c1ccncc1)/[C]1=[N]=[C](=[N]=[C](=[N]=1)N1N=C(CC1(C)C)C)N
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1741518
ChEMBL ID 1974497
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:43:56 (hh:mm:ss)

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