Products 2102040-00-4

CAS 2102040-00-4 appears in our catalog under these names: Tofacitinib Impurity 146, Tofacitinib Impurity 16. Offered by: Chemat Brand. Available pack sizes: on request.

Tofacitinib Impurity 146
Chemat Brand
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  • Variants: 1
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Tofacitinib Impurity 16
Chemat Brand
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  • Variants: 1
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Structural formula: {0} (CAS {1})

3-imino-2-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-5-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-5-oxopentanenitrile (CAS 2102040-00-4) is a chemical compound with the molecular formula C32H40N12O2 and a molecular weight of 624.7 g/mol. IUPAC name: 3-imino-2-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-5-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-5-oxopentanenitrile. InChIKey: MQFPTDMPNUWMKB-ANEUNVMTSA-N.

Identity
Molecular formulaC32H40N12O2
Molecular weight624.7 g/mol
IUPAC name3-imino-2-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-5-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-5-oxopentanenitrile
InChIKeyMQFPTDMPNUWMKB-ANEUNVMTSA-N
SMILESC[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC(=N)C(C#N)C(=O)N4CC[C@H]([C@H](C4)N(C)C5=NC=NC6=C5C=CN6)C

Computed by PubChem (NCBI)

Isomers (same molecular formula)
3-hydroxy-2-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]-3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]pentanedinitrile C32H40N12O2