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 08:07:40 UTC |
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Update Date | 2021-09-26 23:02:43 UTC |
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HMDB ID | HMDB0250969 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Delgocitinib |
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Description | Delgocitinib belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions. Based on a literature review a significant number of articles have been published on Delgocitinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delgocitinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delgocitinib 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 | CC1CN(C(=O)CC#N)C11CCN(C1)C1=NC=NC2=C1C=CN2 InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20) |
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Synonyms | Not Available |
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Chemical Formula | C16H18N6O |
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Average Molecular Weight | 310.361 |
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Monoisotopic Molecular Weight | 310.154209224 |
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IUPAC Name | 3-(3-methyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,6-diazaspiro[3.4]octan-1-yl)-3-oxopropanenitrile |
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Traditional Name | 3-(3-methyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,6-diazaspiro[3.4]octan-1-yl)-3-oxopropanenitrile |
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CAS Registry Number | Not Available |
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SMILES | CC1CN(C(=O)CC#N)C11CCN(C1)C1=NC=NC2=C1C=CN2 |
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InChI Identifier | InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20) |
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InChI Key | LOWWYYZBZNSPDT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolopyrimidines |
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Sub Class | Pyrrolo[2,3-d]pyrimidines |
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Direct Parent | Pyrrolo[2,3-d]pyrimidines |
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Alternative Parents | |
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Substituents | - Pyrrolo[2,3-d]pyrimidine
- Dialkylarylamine
- Aminopyrimidine
- Pyrimidine
- Imidolactam
- Pyrrole
- Pyrrolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Amino acid or derivatives
- Azetidine
- Carboxamide group
- Tertiary amine
- Nitrile
- Carbonitrile
- Carboxylic acid derivative
- Azacycle
- Cyanide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Organic oxide
- Hydrocarbon derivative
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 200.512 | 30932474 | DeepCCS | [M+Na]+ | 175.754 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Delgocitinib,1TMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C)C2 | 2853.1 | Semi standard non polar | 33892256 | Delgocitinib,1TMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C)C2 | 3011.8 | Standard non polar | 33892256 | Delgocitinib,1TMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C)C2 | 3916.2 | Standard polar | 33892256 | Delgocitinib,1TBDMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C(C)(C)C)C2 | 3046.5 | Semi standard non polar | 33892256 | Delgocitinib,1TBDMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C(C)(C)C)C2 | 3246.8 | Standard non polar | 33892256 | Delgocitinib,1TBDMS,isomer #1 | CC1CN(C(=O)CC#N)C12CCN(C1=NC=NC3=C1C=CN3[Si](C)(C)C(C)(C)C)C2 | 3990.6 | Standard polar | 33892256 |
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