A1BI0
Summary
| Name: | 4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(4-cyclopropylpyridin-2-yl)benzamide |
| Formula: | C29 H30 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 522.601 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{4-amino-1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(4-cyclopropylpyridin-2-yl)benzamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[4-azanyl-1-[(3~{R})-1-cyclopropylcarbonylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-~{N}-(4-cyclopropylpyridin-2-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(ccn1)C1CC1)c1ccc(cc1)c1nn(c2ncnc(N)c21)C1CCCN(C1)C(=O)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C29H30N8O2/c30-26-24-25(18-5-7-19(8-6-18)28(38)34-23-14-21(11-12-31-23)17-3-4-17)35-37(27(24)33-16-32-26)22-2-1-13-36(15-22)29(39)20-9-10-20/h5-8,11-12,14,16-17,20,22H,1-4,9-10,13,15H2,(H2,30,32,33)(H,31,34,38)/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | CTJGTZNFLORRFT-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[C@@H]6CCCN(C6)C(=O)C7CC7 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3ccc(cc3)C(=O)Nc4cc(ccn4)C5CC5)c12)[CH]6CCCN(C6)C(=O)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1c2c3c(ncnc3n(n2)C4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7 |
