loading...| Preferred Name | tofacitinib | |
| Synonyms |
tofacitinib tofacitinibum Tasocitinib CP 690550 CP-690550 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
|
| Definitions |
A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_71200 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:22924949 PDBeChem:MI1 Patent:WO2007107318 PMID:22960764 Patent:WO2010123919 PMID:21952978 CAS:477600-75-2 PMID:22147632 PMID:22682022 Reaxys:11647225 PMID:22899318 PMID:21971513 PMID:22607938 PMID:22607178 PMID:22873530 PMID:22006202 PMID:23055694 PMID:23150969 Wikipedia:Tofacitinib PMID:22873531 PMID:22894574 PMID:22474037 KEGG:D09970 PMID:22591402 PMID:22802024 PMID:23150971 PMID:23150970 PMID:22460142 LINCS:LSM-1227 Drug_Central:4713 PMID:22576568 PMID:22357358 PMID:22916341 PMID:22525048 PMID:22233204 Patent:WO2007012953 |
|
| definition |
A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis. |
|
| formula |
C16H20N6O |
|
| has role | ||
| has_exact_synonym |
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
tofacitinib tofacitinibum Tasocitinib CP 690550 CP-690550 |
|
| id |
CHEBI:71200 |
|
| in_subset | ||
| inchi |
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 |
|
| inchikey |
UJLAWZDWDVHWOW-YPMHNXCESA-N |
|
| label |
tofacitinib |
|
| mass |
312.36960 |
|
| monoisotopicmass |
312.16986 |
|
| notation |
CHEBI:71200 |
|
| prefLabel |
tofacitinib |
|
| smiles |
C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_48591 http://purl.obolibrary.org/obo/CHEBI_18379 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_48591 http://purl.obolibrary.org/obo/CHEBI_18379 |