Epitofacitinib, (3R,4S)-

C16H20N6OCAS 1092578-46-5312.38 g/mol

Open in Covalent MOL file
NNNNNHON
AmideNitrileTertiary amine

Properties

Molecular formula
C16H20N6O
Molar mass
312.38 g/mol
Exact mass
312.1699 Da
logP
1.54Crippen estimate
Polar surface area
88.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
S, 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
1092578-46-5
SMILES
C[C@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChIKey
UJLAWZDWDVHWOW-AAEUAGOBSA-N
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-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • 3-((3R,4S)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-D]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile

Work with Epitofacitinib, (3R,4S)-

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.

(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-7Enantiomer Tofacitinib477600-75-2Diastereomer Tofacitinib citrate540737-29-9Salt, diastereomer

Similar compounds

N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine477600-73-060 % similar N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine477600-74-154 % similar Oclacitinib1208319-26-940 % similar Oclacitinib maleate1208319-27-038 % similar 2-(7H-Pyrrolo[2,3-D]pyrimidin-4-yl)isoindoline-1,3-dione741686-49-738 % similar Capivasertib1143532-39-132 % similar β-Oxo-1-pyrrolidinepropanenitrile14227-95-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook