chempirical

N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine

C20H25N5CAS 477600-73-0335.46 g/mol

Open in Covalent MOL file
NNNNNH
Tertiary amine

Properties

Molecular formula
C20H25N5
Molar mass
335.46 g/mol
Exact mass
335.2110 Da
Melting point
67–69 °C
logP
3.30Crippen estimate
Polar surface area
48.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
477600-73-0
SMILES
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey
UMWNXPTXDOVDFE-QAPCUYQASA-N
InChI
InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1

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Names and synonyms

2 names
  • 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-
  • 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-

Work with N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine

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

Similar compounds

Epitofacitinib, (3R,4S)-1092578-46-560 % similar (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-D]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-760 % similar Tofacitinib477600-75-260 % similar N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine477600-74-158 % similar Tofacitinib citrate540737-29-949 % similar Oclacitinib1208319-26-941 % similar 3-Piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, hydrochloride (1:2), (3R,4R)-1062580-52-240 % similar 3-Piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, hydrochloride (1:2)1228879-37-540 % similar

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

Elsewhere

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