Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:20:48 UTC |
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Update Date | 2021-09-26 22:56:58 UTC |
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HMDB ID | HMDB0247338 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine |
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Description | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-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. |
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Structure | CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25) |
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Synonyms | Value | Source |
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N-(2-Fluoro-4-(methylsulphonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine | Generator |
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Chemical Formula | C21H24FN7O5S |
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Average Molecular Weight | 505.53 |
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Monoisotopic Molecular Weight | 505.154366238 |
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IUPAC Name | N-(2-fluoro-4-methanesulfonylphenyl)-5-nitro-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine |
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Traditional Name | N-(2-fluoro-4-methanesulfonylphenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=NOC(=N1)C1CCN(CC1)C1=C(C(NC2=C(F)C=C(C=C2)S(C)(=O)=O)=NC=N1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25) |
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InChI Key | DGBKNTVAKIFYNU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Aralkylamines |
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Alternative Parents | |
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Substituents | - Aralkylamine
- Monocyclic benzene moiety
- Fatty amide
- Morpholine
- N-acyl-amine
- Oxazinane
- Fatty acyl
- Benzenoid
- 1,3-aminoalcohol
- Amino acid or derivatives
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Aromatic alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 4096.3 | Semi standard non polar | 33892256 | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 3806.6 | Standard non polar | 33892256 | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 5639.4 | Standard polar | 33892256 | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 4271.7 | Semi standard non polar | 33892256 | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 4050.1 | Standard non polar | 33892256 | N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine,1TBDMS,isomer #1 | CC(C)C1=NOC(C2CCN(C3=NC=NC(N(C4=CC=C(S(C)(=O)=O)C=C4F)[Si](C)(C)C(C)(C)C)=C3[N+](=O)[O-])CC2)=N1 | 5544.3 | Standard polar | 33892256 |
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