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Molecule
Peficitinib
CAS: 944118-01-8 · C18H22N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 944118-01-8
- Molecular Formula
- C18H22N4O2
- Molecular Mass
- 326.40 g/mol
Identifiers
CAS Registry Number
944118-01-8
SMILES
N=C(O)c1c[nH]c2nccc-2c1NC1C2CC3CC1CC(O)(C3)C2
InChI Key
DREIJXJRTLTGJC-UHFFFAOYNA-N
InChI
InChI=1/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)
Names and Synonyms
- Peficitinib Synonym
- 1H-Pyrrolo[2,3-b]pyridine-5-carboxamide, 4-[(5-hydroxytricyclo[3.3.1.13,7]dec-2-yl)amino]-, stereoisomer Synonym
- stereoisomer of 4-[(5-Hydroxytricyclo[3.3.1.13,7]dec-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide Synonym
- 4-[(trans-5-Hydroxyadamantan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide Synonym
- 4-[(anti-5-Hydroxyadamantan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide Synonym
- Peficitinib Synonym
- ASP 015K Synonym
- JNJ 54781532 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.40 g/mol | CAS Common Chemistry |
| 326.40000000000015 g/mol | RDKit | |
| 326.4 g/mol | RDKit | |
| 327.408 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CN=C2NC=CC2=C1NC3C4CC5CC3CC(O)(C5)C4 | CAS Common Chemistry |
| InChI | InChI=1/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=DREIJXJRTLTGJC-UHFFFAOYNA-N | CAS Common Chemistry |
| Name | Peficitinib | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.02 Ų | RDKit |
| LogP | 2.7493700000000008 | RDKit |
| 2.7494 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 90.58270000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 326.174275944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 326.40 g/mol. Edit any field — others recompute live.
