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Molecule
4-[8-Amino-3-[(2S)-1-(1-Oxo-2-Butyn-1-Yl)-2-Pyrrolidinyl]Imidazo[1,5-A]Pyrazin-1-Yl]-N-2-Pyridinylbenzamide
CAS: 1420477-60-6 · C26H23N7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1420477-60-6
- Molecular Formula
- C26H23N7O2
- Molecular Mass
- 465.52 g/mol
Identifiers
CAS Registry Number
1420477-60-6
SMILES
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChI Key
WDENQIQQYWYTPO-IBGZPJMESA-N
InChI
InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
Names and Synonyms
- 4-[8-Amino-3-[(2S)-1-(1-Oxo-2-Butyn-1-Yl)-2-Pyrrolidinyl]Imidazo[1,5-A]Pyrazin-1-Yl]-N-2-Pyridinylbenzamide Systematic Name
- Benzamide, 4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinyl- Synonym
- 4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide Synonym
- Acalabrutinib Synonym
- ACP 196 Synonym
- (S)-4-[8-Amino-3-[1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide Synonym
- Calquence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.52 g/mol | CAS Common Chemistry |
| 465.5170000000001 g/mol | RDKit | |
| 465.517 g/mol | RDKit | |
| Canonical SMILES | O=C(C#CC)N1CCCC1C2=NC(C=3C=CC(=CC3)C(=O)NC4=NC=CC=C4)=C5C(=NC=CN25)N | CAS Common Chemistry |
| InChI | InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDENQIQQYWYTPO-IBGZPJMESA-N | CAS Common Chemistry |
| Name | 4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 118.50999999999999 Ų | RDKit |
| 118.51 Ų | RDKit | |
| 115.29 Ų | chempirical lib | |
| LogP | 3.3126000000000015 | RDKit |
| 3.3126 | RDKit | |
| Molar Refractivity | 132.16359999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 465.1913229760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 465.52 g/mol. Edit any field — others recompute live.
