XQQ
Summary
Name: | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide |
Synonyms: | 4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide |
Formula: | C26 H25 N7 O2 |
Formal charge: | 0 |
Formula weight: | 467.522 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide |
OpenEye OEToolkits | 2.0.7 | 4-[8-azanyl-3-[(2~{S})-1-[(~{E})-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-pyridin-2-yl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(\C=C\C)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N |
InChI | InChI | 1.06 | InChI=1S/C26H25N7O2/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/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1 |
InChIKey | InChI | 1.06 | VSFINVOSLLRTIP-JYFUDLLOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\C(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N |
SMILES | CACTVS | 3.385 | CC=CC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5n2ccnc5N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5ccccn5 |