18R
Summary
| Name: | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide |
| Formula: | C30 H33 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 523.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide |
| OpenEye OEToolkits | 1.7.6 | 3-[4-azanyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-tert-butylphenyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1cc(ccc1)C(C)(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)/C=C)C4)c5 |
| InChI | InChI | 1.03 | InChI=1S/C30H33N7O2/c1-5-24(38)36-14-8-13-23(17-36)37-28-25(27(31)32-18-33-28)26(35-37)19-9-6-10-20(15-19)29(39)34-22-12-7-11-21(16-22)30(2,3)4/h5-7,9-12,15-16,18,23H,1,8,13-14,17H2,2-4H3,(H,34,39)(H2,31,32,33)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | RMAUIYTVKFMOGP-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1 |
| SMILES | CACTVS | 3.370 | CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)c1cccc(c1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N |
