CAS 477600-73-0 N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine (HCID 49856703)

基本情報

CAS: 477600-73-0
標準SMILES: C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
分子式: C20H25N5
平均分子量: 335.4 g/mol
単同位体質量: 335.21099582

名称と識別子

優先名称: N-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
IUPAC: N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
英語名: N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
分子式: C20H25N5
分子量: 335.45

名称と別名

477600-73-0N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amineN-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amineK35A6384QDDTXSID30678791N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-amineN-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineN-Methyl-N-((3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amineRefChem:1091915DTXCID70629540MFCD168774757H-Pyrrolo[2,3-d]pyriMidin-4-aMine, N-Methyl-N-[(3R,4R)-4-Methyl-1-(phenylMethyl)-3-piperidinyl]-

名称をさらに表示

N-((3R,4R)-1-BENZYL-4-METHYLPIPERIDIN-3-YL)-N-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-N-((3R,4R)Tofacitinib-10Tofacitinib TF-6Tofatinib Impurity 2Tofacitib impurity TZ4Tasocitinib IntermediateTofacitinib IntermediatesAzilsartan medoxomil impurity344

物性

構造計算による物性

XLogP: 3.6
極性表面積: 48.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 25
形式電荷: 0
複雑度: 424

物理化学的性質

融点: 67 · 67-69℃
比重(密度): 1.205 · 1.205±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 13.36 · 13.36±0.50(Predicted)
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
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
SMILES: C1=NC(N(C)[C@@H]2[C@H](C)CCN(CC3=CC=CC=C3)C2)=C2C=CNC2=N1

化学と産業

応用分野 · 1 件

使用N-((3R,4R)-1-benzyl-4-methylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is an important pharmaceutical intermediate used for the synthesis of tofacitinib. Tofacitinib is a Janus kinase (JAK) inhibitor drug used to treat rheumatoid arthritis and psoriatic arthritis.