N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Grundinformationen
- CAS
477600-74-1- Standard-SMILES
C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12- InChIKey
XRIARWQZLGCQDM-KOLCDFICSA-N- Summenformel
- C13H19N5
- Durchschnittliche Molmasse
- 245,32 g/mol
- Monoisotopische Masse
- 245,16404563
Überblick
See other relationships...
Namen und Bezeichner
- Bevorzugter Name
- N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
- IUPAC
- N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
- Englischer Name
- N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
- Summenformel
- C13H19N5
- Molmasse
- 245.32
Namen und Synonyme
N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineN-Methyl-N-((3R,4R)-4-methyl-3-piperidinyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amineRefChem:830550477600-74-1N-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amineMFCD09878608Tofacitinib Impurity MN-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineTofacitinib Impurity N2N-methyl-N-[(3R,4R)-4-methyl-3-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineTD92PJW2H4DTXSID70633602
Weitere Namen anzeigen
tofacitinib intermediateTF-GTofacitinib-11Tofacitinib N-1Tofatinib Impurity FTofatinib Impurity 41Tofacitinib Citrate ZTOFACITINIB AMINE IMPURITYTofacitinib N-Descyanoacetyl
1H-Pyrrolo[2,3-d]pyrimidin-4-amine,N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-Pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-N-((3R,4R)-4-methyl-3-piperidinyl)-N-methyl-N-(4-methyl-3-piperidinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine1206825-36-67H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-, rel-Methyl-((3R,4R)-4-methyl-piperidin-3-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amineN-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo(2,3-d)pyrimidin-4-aminemethyl-[(3R,4R)-4-methyl-piperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine
Datenbank-Bezeichner
- CAS
477600-74-1- PubChem CID
- 23401507
- DTXSID
DTXSID70633602- UNII
- TD92PJW2H4
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 56,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 285
Physikochemische Eigenschaften
- Schmelzpunkt
- 157 · 157 - 162°C
- Dichte
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- Löslichkeit
- Aqueous Acid (Slightly), Methanol (Slightly), Water (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 13.36 · 13.36±0.50(Predicted)
- Farbe
- White to Off-White
- InChI
- InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
- InChIKey
- XRIARWQZLGCQDM-KOLCDFICSA-N
- SMILES
- C1=NC(N(C)[C@@H]2[C@H](C)CCNC2)=C2C=CNC2=N1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Anwendungen
BeschreibungN-methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is an important pharmaceutical intermediate that is a by-product of the preparation of tofacitinib. Tofacitinib belongs to a class of Janus kinase (JAK) inhibitors used in the treatment of rheumatoid arthritis and psoriatic arthritis.
VerwendenN-Methyl-N-((3S,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, is an intermediate in the synthesis of (3S,4R)-Tofacitinib (T528010), an enantiopure stereoisomer of the drug, Janus kinase 3(Jak3) inhibitor (CP-690,550) that has been found to inhibit selected members of the STE7 and STE20 subfamily of kinases.
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