| CAS Number | 1640972-35-5 |
| Catalog Number | AG01E2LS |
| Chemical Name | (3R,4R)-3-[(6,7-Dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)methylamino]-4-methyl-β-oxo-1-piperidinepropanenitrile |
| IUPAC Name | 3-[(3R,4R)-3-[6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile |
| InChI | InChI=1S/C16H22N6O/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/h10-11,13H,3-5,7-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 |
| InChI Key | PEURVXMHTIUQCG-YPMHNXCESA-N |
| MDL Number | MFCD30730101 |
| Molecular Formula | C16H22N6O |
| Molecular Weight | 314.3855 |
| SMILES | N#CCC(N1C[C@H](N(C2=NC=NC3=C2CCN3)C)[C@H](C)CC1)=O |
| Synonyms | 1640972-35-5,
Tofacitinib Impurity,
SCHEMBL9918624,
5,6-Dihydro CP-690550,
ACN-027547,
3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile,
3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile, absolute stereochemistry,
PEURVXMHTIUQCG-YPMHNXCESA-N,
na,
|
| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.393g/mol |
| Monoisotopic Mass | 314.186g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 85.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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