IA0
Summary
| Name: | [(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone |
| Formula: | C27 H29 F N8 O |
| Formal charge: | 0 |
| Formula weight: | 500.571 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29FN8O/c1-15-6-16(2)8-19(7-15)30-27-29-12-18-13-35(14-25(18)31-27)20-4-5-36(17(3)9-20)26(37)21-10-23-24(11-22(21)28)33-34-32-23/h6-8,10-12,17,20H,4-5,9,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34)/t17-,20+/m0/s1 |
| InChIKey | InChI | 1.06 | HMUPZCBYZUCXOP-FXAWDEMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)[C@@H]4CCN([C@H](C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)Nc2ncc3c(n2)CN(C3)C4CCN(C(C4)C)C(=O)c5cc6c(cc5F)[nH]nn6)C |
