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Molecule
Cyclohexanemethanesulfonamide, N-Methyl-4-(Methyl-7H-Pyrrolo[2,3-D]Pyrimidin-4-Ylamino)-, Trans-, (2Z)-2-Butenedioate (1:?)
CAS: 1208319-27-0 · C19H27N5O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1208319-27-0
- Molecular Formula
- C19H27N5O6S
- Molecular Mass
- 453.52 g/mol
Identifiers
CAS Registry Number
1208319-27-0
SMILES
CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1.O=C(O)/C=CC(=O)O
InChI Key
VQIGDTLRBSNOBV-VQIYXBGXNA-N
InChI
InChI=1/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)/b;2-1-/t11-,12-;
Names and Synonyms
- Cyclohexanemethanesulfonamide, N-Methyl-4-(Methyl-7H-Pyrrolo[2,3-D]Pyrimidin-4-Ylamino)-, Trans-, (2Z)-2-Butenedioate (1:?) Synonym
- Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, trans-, (2Z)-2-butenedioate (1:?) Synonym
- Oclacitinib maleate Synonym
- PF 03394197-11 Synonym
- Apoquel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.52 g/mol | CAS Common Chemistry |
| 453.52100000000024 g/mol | RDKit | |
| 453.521 g/mol | RDKit | |
| 454.522 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=S(=O)(NC)CC1CCC(N(C=2N=CN=C3NC=CC32)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/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)/b;2-1-/t11-,12-; | CAS Common Chemistry |
| InChI Key | InChIKey=VQIGDTLRBSNOBV-VQIYXBGXNA-N | CAS Common Chemistry |
| Name | Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, trans-, (2Z)-2-butenedioate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 165.57999999999996 Ų | RDKit |
| 165.58 Ų | RDKit | |
| LogP | 1.2138999999999998 | RDKit |
| 1.2139 | RDKit | |
| Molar Refractivity | 115.2958000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 453.1682045839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 453.52 g/mol. Edit any field — others recompute live.
