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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:39:58 UTC
Update Date2021-09-26 22:57:26 UTC
HMDB IDHMDB0247641
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide
Description2-(3-{4-[(2H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)ethanimidic acid 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. Based on a literature review very few articles have been published on 2-(3-{4-[(2H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(3-(4-((1h-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-n-isopropylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 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
2-(3-{4-[(2H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)ethanimidateGenerator
Chemical FormulaC26H24N6O2
Average Molecular Weight452.518
Monoisotopic Molecular Weight452.196074037
IUPAC Name2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide
Traditional Name2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide
CAS Registry NumberNot Available
SMILES
CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1
InChI Identifier
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChI KeyGKHIVNAUVKXIIY-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Benzopyrazole
  • Indazole
  • Phenoxy compound
  • Phenol ether
  • Aminopyrimidine
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary amine
  • Azacycle
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • 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
logP4.65ALOGPS
logP4.65ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.08ChemAxon
pKa (Strongest Basic)4.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.82 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity141.46 m³·mol⁻¹ChemAxon
Polarizability49.66 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+H]+203.58830932474
DeepCCS[M-H]-201.19230932474
DeepCCS[M-2H]-234.07530932474
DeepCCS[M+Na]+209.530932474
AllCCS[M+H]+211.832859911
AllCCS[M+H-H2O]+209.832859911
AllCCS[M+NH4]+213.732859911
AllCCS[M+Na]+214.232859911
AllCCS[M-H]-203.832859911
AllCCS[M+Na-2H]-203.732859911
AllCCS[M+HCOO]-203.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamideCC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N15914.5Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamideCC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N14061.0Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamideCC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N14786.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4526.4Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4192.5Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C5872.2Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C14309.0Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C14111.1Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C15605.9Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C14592.5Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C14111.8Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C15761.7Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4311.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4181.5Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C5280.6Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4548.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4166.3Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C5447.0Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C14328.9Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C14015.4Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C15234.4Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4310.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C4043.8Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C5010.6Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4739.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4393.8Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C5784.6Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14535.2Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14282.5Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C15557.2Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14730.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14302.3Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C15670.0Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4729.6Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4533.5Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C5264.2Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4885.5Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4546.2Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C5374.7Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14688.2Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C14336.7Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C15202.9Standard polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4845.5Semi standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C4520.6Standard non polar33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C5046.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7352311900-1c848af532bb5f96c1d62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 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-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 10V, Positive-QTOFsplash10-0udi-0001900000-4cae1108e44d6e29f89d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 20V, Positive-QTOFsplash10-0gvo-1007900000-a83eed329cd6bf993edf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 40V, Positive-QTOFsplash10-0udi-3119200000-50c4a4c42712262ab7c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 10V, Negative-QTOFsplash10-0udi-5002900000-95521095b74d8dd057592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 20V, Negative-QTOFsplash10-0udl-8009400000-ebeca87d59ad00e690612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 40V, Negative-QTOFsplash10-0udl-5029000000-7750ef0851bbe027c9312021-10-12Wishart 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 ID10124479
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]