| CAS Number | 1640292-55-2 |
| Catalog Number | AG00AS3P |
| Chemical Name | trans-N-Methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexanemethanesulfonamide maleate |
| IUPAC Name | but-2-enedioic acid;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide |
| InChI | InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8) |
| InChI Key | VQIGDTLRBSNOBV-UHFFFAOYSA-N |
| MDL Number | MFCD25976611 |
| Molecular Formula | C19H27N5O6S |
| Molecular Weight | 453.5126 |
| SMILES | C(C=C/C(=O)O)(=O)O.CNS(=O)(=O)C[C@@H]1CC[C@H](CC1)N(C=1C2=C(N=CN1)NC=C2)C |
| Synonyms | Oclacitinib (maleate),
1640292-55-2,
1208319-27-0,
BCP28140,
AK685829,
(Z)-but-2-enedioic acid;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide,
OCLACITINIB,
OCLACITINIB MALEATE,
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| Complexity | 606 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.514g/mol |
| Monoisotopic Mass | 453.168g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 174A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number