(3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile

C16H20N6OCAS 1092578-48-7312.38 g/mol

Open in Covalent MOL file
NONNNNNH
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
R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
1092578-48-7
SMILES
C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey
UJLAWZDWDVHWOW-DGCLKSJQSA-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-/m1/s1

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Names and synonyms

1 names
  • 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3S,4R)-

Work with (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile

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.

Epitofacitinib, (3R,4S)-1092578-46-5Enantiomer 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

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