7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione (CHEM045155)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:52:28 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045155
Identification
Common Name7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC33H30N8O4
Average Molecular Mass602.655 g/mol
Monoisotopic Mass602.239 g/mol
CAS Registry NumberNot Available
IUPAC Name7-(but-2-yn-1-yl)-8-[(3R)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Traditional Name7-(but-2-yn-1-yl)-8-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
SMILES[H][C@]1(CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1C(=O)C2=CC=CC=C2C1=O
InChI IdentifierInChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1
InChI KeyOXVXJPINFRNEPM-OAQYLSRUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct ParentXanthines
Alternative Parents
Substituents
  • Phthalimide
  • Xanthine
  • Diazanaphthalene
  • Quinazoline
  • Purinone
  • Isoindolone
  • 6-oxopurine
  • Alkaloid or derivatives
  • Isoindole or derivatives
  • Isoindole
  • Isoindoline
  • Dialkylarylamine
  • Pyrimidone
  • Benzenoid
  • Pyrimidine
  • Piperidine
  • N-substituted imidazole
  • Carboxylic acid imide, n-substituted
  • Aminoimidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Imidazole
  • Carboxylic acid imide
  • Azole
  • Urea
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.95ALOGPS
logP4.18ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)1.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area124.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity167.73 m³·mol⁻¹ChemAxon
Polarizability64.35 ųChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0100319000-42e9bd839f027e335ec5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-1202931000-ec0fad70a9b51c697a8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9443100000-7520242f3181aa4e0ff3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000119000-d9180c86516df3aee025Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0101291000-326dbaa5fb2af2e8602eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-1725290000-ae7df41bd67a3448ccd3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID59522528
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available