1-(6-CYANO-3-PYRIDYLCARBONYL)-5′,8′-DIFLUOROSPIRO[PIPERIDINE-4,2′(1’H)-QUINAZOLINE]-4′-AMINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Quinazolinamines

Organic compounds

Organoheterocyclic compounds

Naphthyridines

Quinazolines

Calculated Property

kind Value Source
logP 1.94 ALOGPS
logS -3.9 ALOGPS
Water Solubility 4.78e-02 g/l ALOGPS
logP 1.76 ChemAxon
IUPAC Name 5-({4′-amino-5′,8′-difluoro-1’H-spiro[piperidine-4,2′-quinazoline]-1-yl}carbonyl)pyridine-2-carbonitrile ChemAxon
Traditional IUPAC Name 5-({4′-amino-5′,8′-difluoro-1’H-spiro[piperidine-4,2′-quinazoline]-1-yl}carbonyl)pyridine-2-carbonitrile ChemAxon
Molecular Weight 382.3667 ChemAxon
Monoisotopic Weight 382.135365574 ChemAxon
SMILES NC1=NC2(CCN(CC2)C(=O)C2=CC=C(N=C2)C#N)NC2=C(F)C=CC(F)=C12 ChemAxon
Molecular Formula C19H16F2N6O ChemAxon
InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26) ChemAxon
InChIKey InChIKey=GIZYIOOBBUHOBS-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 107.4 ChemAxon
Refractivity 98.8 ChemAxon
Polarizability 36.95 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 9.88 ChemAxon
pKa (strongest basic) 5.75 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Nitric oxide synthase, inducible : in Human