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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:10:56 UTC
Update Date2021-09-26 22:55:01 UTC
HMDB IDHMDB0246146
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
Description2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7h-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
5-Amino-7-(3-(4-methoxyphenyl)propyl)-2-(2-furyl)pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidineHMDB
Chemical FormulaC20H19N7O2
Average Molecular Weight389.419
Monoisotopic Molecular Weight389.16002288
IUPAC Name4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine
Traditional Name4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C1
InChI Identifier
InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
InChI KeyAEULVFLPCJOBCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazolopyrimidines
Sub ClassNot Available
Direct ParentTriazolopyrimidines
Alternative Parents
Substituents
  • Pyrazolo[3,4-d]pyrimidine
  • Pyrazolopyrimidine
  • Triazolopyrimidine
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aminopyrimidine
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • 1,2,4-triazole
  • Triazole
  • Furan
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Oxacycle
  • Ether
  • Azacycle
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.08ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)1.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area109.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity140.54 m³·mol⁻¹ChemAxon
Polarizability42.13 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-224.7130932474
DeepCCS[M+Na]+199.93930932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.232859911
AllCCS[M+NH4]+196.332859911
AllCCS[M+Na]+197.032859911
AllCCS[M-H]-193.132859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-192.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amineCOC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C14414.0Standard polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amineCOC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C13565.1Standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amineCOC1=CC=C(CCCN2N=CC3=C2N=C(N)N2N=C(N=C32)C2=CC=CO2)C=C13823.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C13856.4Semi standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C13641.1Standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C15270.9Standard polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C13770.4Semi standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C13721.6Standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C14849.1Standard polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C14008.8Semi standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C13811.0Standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,1TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C15234.0Standard polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C14052.2Semi standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C14028.2Standard non polar33892256
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine,2TBDMS,isomer #1COC1=CC=C(CCCN2N=CC3=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N2N=C(C4=CC=CO4)N=C32)C=C14814.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-2982000000-b612b93a82a3eefce2c82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 10V, Positive-QTOFsplash10-0006-0009000000-3914e489c7d1ca6eb4282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 20V, Positive-QTOFsplash10-0006-0009000000-9af0e2387b178814031d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 40V, Positive-QTOFsplash10-052f-3904000000-0149038066e59fab27d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 10V, Negative-QTOFsplash10-000i-0009000000-65d1ef219dcdf48de2522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 20V, Negative-QTOFsplash10-01p9-0019000000-be2553aee252db311b3f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 40V, Negative-QTOFsplash10-000l-5269000000-6737c57874f9720a9ba52021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8843413
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10668061
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]