Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:29:16 UTC |
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Update Date | 2021-09-26 22:51:59 UTC |
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HMDB ID | HMDB0244322 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline |
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Description | 1062368-24-4 belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1062368-24-4. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 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 | C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12 InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 |
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Synonyms | Not Available |
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Chemical Formula | C25H22N6 |
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Average Molecular Weight | 406.4824 |
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Monoisotopic Molecular Weight | 406.190594734 |
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IUPAC Name | 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline |
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Traditional Name | 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline |
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CAS Registry Number | Not Available |
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SMILES | C1CN(CCN1)C1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 |
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InChI Key | CDOVNWNANFFLFJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- N-arylpiperazine
- Quinoline
- Pyrazolopyrimidine
- Pyrazolo[1,5-a]pyrimidine
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- Benzenoid
- Monocyclic benzene moiety
- Pyrimidine
- Pyridine
- Heteroaromatic compound
- Azole
- Pyrazole
- Tertiary amine
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 4568.7 | Semi standard non polar | 33892256 | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 4702.6 | Standard non polar | 33892256 | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 5561.4 | Standard polar | 33892256 | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 4828.6 | Semi standard non polar | 33892256 | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 4886.9 | Standard non polar | 33892256 | 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=C(C3=CN4N=CC(C5=CC=NC6=CC=CC=C56)=C4N=C3)C=C2)CC1 | 5686.6 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1209000000-3a36729cefa6b49be9f5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 10V, Positive-QTOF | splash10-0a4i-0000900000-14da8e57a535db7899ef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 20V, Positive-QTOF | splash10-0a4i-0006900000-01125fa776311c240e1e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 40V, Positive-QTOF | splash10-03xr-0519100000-26fc652f271fca191878 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 10V, Negative-QTOF | splash10-0a4i-0000900000-c749401016ec01de91af | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 20V, Negative-QTOF | splash10-0a4i-0003900000-d6d631dc73d58afdfb86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline 40V, Negative-QTOF | splash10-03di-0309000000-332aed421d9119a3df0a | 2021-10-12 | Wishart Lab | View Spectrum |
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