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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
Loading 3D structure...
Basic Information
CAS Registry Number:
1420477-60-6
Molecular Formula:
C26H23N7O2
Molecular Mass:
465.52 g/mol
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
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-
4-[8-Amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide
Acalabrutinib
ACP 196
(S)-4-[8-Amino-3-[1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide
Calquence
Identifiers:
SMILES:
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.52 g/mol | CAS Common Chemistry |
| 465.5170000000001 g/mol | RDKit | |
| 465.1913229760001 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 118.50999999999999 Ų | RDKit |
| LogP | 3.3126000000000015 | RDKit |
| Molar Refractivity | 132.16359999999997 | RDKit |
