Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 20:31:35 UTC |
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Update Date | 2021-09-24 20:31:36 UTC |
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HMDB ID | HMDB0304875 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Zanubrutinib |
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Description | (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide. |
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Structure | NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 |
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Synonyms | Value | Source |
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7-(1-Acryloyl-4-piperidinyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide | MeSH | Brukinsa | MeSH |
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Chemical Formula | C27H29N5O3 |
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Average Molecular Weight | 471.561 |
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Monoisotopic Molecular Weight | 471.227039814 |
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IUPAC Name | (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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Traditional Name | (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 |
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InChI Key | RNOAOAWBMHREKO-QFIPXVFZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Phenylpyrazole
- Diaryl ether
- Pyrimidinecarboxamide
- Pyrazolopyrimidine
- N-acyl-piperidine
- Phenoxy compound
- Pyrazole-4-carboxamide
- Phenol ether
- Secondary aliphatic/aromatic amine
- Pyrimidine
- Piperidine
- Acrylic acid or derivatives
- Heteroaromatic compound
- Vinylogous amide
- Tertiary carboxylic acid amide
- Pyrazole
- Azole
- Primary carboxylic acid amide
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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 | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Zanubrutinib,1TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4595.3 | Semi standard non polar | 33892256 | Zanubrutinib,1TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3462.2 | Standard non polar | 33892256 | Zanubrutinib,1TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5749.8 | Standard polar | 33892256 | Zanubrutinib,1TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4521.6 | Semi standard non polar | 33892256 | Zanubrutinib,1TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3161.7 | Standard non polar | 33892256 | Zanubrutinib,1TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5641.0 | Standard polar | 33892256 | Zanubrutinib,2TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4471.2 | Semi standard non polar | 33892256 | Zanubrutinib,2TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3264.2 | Standard non polar | 33892256 | Zanubrutinib,2TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5260.4 | Standard polar | 33892256 | Zanubrutinib,2TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4539.1 | Semi standard non polar | 33892256 | Zanubrutinib,2TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3548.0 | Standard non polar | 33892256 | Zanubrutinib,2TMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5573.8 | Standard polar | 33892256 | Zanubrutinib,3TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4436.2 | Semi standard non polar | 33892256 | Zanubrutinib,3TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3387.7 | Standard non polar | 33892256 | Zanubrutinib,3TMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C)C3=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5078.1 | Standard polar | 33892256 | Zanubrutinib,1TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4801.1 | Semi standard non polar | 33892256 | Zanubrutinib,1TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3625.7 | Standard non polar | 33892256 | Zanubrutinib,1TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5776.7 | Standard polar | 33892256 | Zanubrutinib,1TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4719.0 | Semi standard non polar | 33892256 | Zanubrutinib,1TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3459.1 | Standard non polar | 33892256 | Zanubrutinib,1TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(N)=O)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5717.4 | Standard polar | 33892256 | Zanubrutinib,2TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4803.2 | Semi standard non polar | 33892256 | Zanubrutinib,2TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3768.6 | Standard non polar | 33892256 | Zanubrutinib,2TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5356.8 | Standard polar | 33892256 | Zanubrutinib,2TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4858.1 | Semi standard non polar | 33892256 | Zanubrutinib,2TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 3876.0 | Standard non polar | 33892256 | Zanubrutinib,2TBDMS,isomer #2 | C=CC(=O)N1CCC([C@@H]2CCNC3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5551.8 | Standard polar | 33892256 | Zanubrutinib,3TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4882.5 | Semi standard non polar | 33892256 | Zanubrutinib,3TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 4077.5 | Standard non polar | 33892256 | Zanubrutinib,3TBDMS,isomer #1 | C=CC(=O)N1CCC([C@@H]2CCN([Si](C)(C)C(C)(C)C)C3=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C4=CC=C(OC5=CC=CC=C5)C=C4)=NN32)CC1 | 5166.2 | Standard polar | 33892256 |
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