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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-12 00:33:06 UTC
Update Date2021-09-26 23:18:27 UTC
HMDB IDHMDB0260359
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
DescriptionN-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on N-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-(dimethylamino)ethyl]-n-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7h-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide 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
DMMTPPP-BenzamideMeSH
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-D)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamideMeSH
Chemical FormulaC31H35F3N8O3
Average Molecular Weight624.669
Monoisotopic Molecular Weight624.278421508
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
Traditional NameN-[2-(dimethylamino)ethyl]-N-methyl-4-[({4-[4-(morpholin-4-yl)-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CAS Registry NumberNot Available
SMILES
CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C1
InChI Identifier
InChI=1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)
InChI KeyGMASZVAHNYVURN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Benzamide
  • Pyrrolo[2,3-d]pyrimidine
  • Benzoic acid or derivatives
  • Pyrrolopyrimidine
  • Benzoyl
  • Dialkylarylamine
  • Aminopyrimidine
  • Morpholine
  • Oxazinane
  • Imidolactam
  • Pyrimidine
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Urea
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Dialkyl ether
  • Azacycle
  • Oxacycle
  • Ether
  • Organic nitrogen compound
  • Organohalogen compound
  • Organofluoride
  • Alkyl halide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alkyl fluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP4.17ALOGPS
logP5.18ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.16ChemAxon
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.86 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity180.22 m³·mol⁻¹ChemAxon
Polarizability63.66 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+242.74832859911
AllCCS[M+H-H2O]+241.85132859911
AllCCS[M+Na]+243.76232859911
AllCCS[M+NH4]+243.54132859911
AllCCS[M-H]-228.64332859911
AllCCS[M+Na-2H]-230.49132859911
AllCCS[M+HCOO]-232.65332859911
DeepCCS[M+H]+241.17230932474
DeepCCS[M-H]-239.28730932474
DeepCCS[M-2H]-272.52730932474
DeepCCS[M+Na]+246.77830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamideCN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C15006.4Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamideCN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C14359.9Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamideCN(C)CCN(C)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC3=C(C=CN3CC(F)(F)F)C(=N2)N2CCOCC2)C=C15355.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C14861.8Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C14053.6Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C15906.0Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C14862.2Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C14066.9Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)C=C15927.7Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C14713.4Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C13828.7Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C15397.7Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C15069.1Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C14149.7Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)NC2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C15869.2Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C15069.4Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C14160.3Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,1TBDMS,isomer #2CN(C)CCN(C)C(=O)C1=CC=C(NC(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)C=C15889.0Standard polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15078.4Semi standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C14032.3Standard non polar33892256
N-[2-(Dimethylamino)ethyl]-N-methyl-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide,2TBDMS,isomer #1CN(C)CCN(C)C(=O)C1=CC=C(N(C(=O)N(C2=CC=C(C3=NC(N4CCOCC4)=C4C=CN(CC(F)(F)F)C4=N3)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C15403.9Standard polar33892256
Spectra
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 ID24670864
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 ]