chempirical

Tofacitinib citrate

C22H28N6O8CAS 540737-29-9504.50 g/mol

Open in Covalent MOL file
NONNNNNHOHOOHOOHOOH
AlcoholAmideCarboxylic acidNitrileTertiary amine

Properties

Molecular formula
C22H28N6O8
Molar mass
504.50 g/mol
Exact mass
504.1969 Da
Melting point
201 °C (decomposes)
logP
0.30Crippen estimate
Polar surface area
221.0 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
540737-29-9
SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey
SYIKUFDOYJFGBQ-YLAFAASESA-N
InChI
InChI=1S/C16H20N6O.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
  • Tasocitinib citrate
  • CP 690500-10
  • CP 690550-10
  • Xeljanz
  • Xeljanz XR

Work with Tofacitinib citrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Tofacitinib477600-75-2Free base (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-7Free base, diastereomer Epitofacitinib, (3R,4S)-1092578-46-5Free base, diastereomer Trisodium citrate68-04-2Salt Ammonium ferric citrate1185-57-5Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt

Similar compounds

N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine477600-73-049 % similar N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine477600-74-143 % similar Oclacitinib maleate1208319-27-034 % similar Oclacitinib1208319-26-933 % similar 2-(7H-Pyrrolo[2,3-D]pyrimidin-4-yl)isoindoline-1,3-dione741686-49-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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