8BM
Summary
| Name: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium |
| Synonyms: | 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one |
| Formula: | C25 H35 N9 O |
| Formal charge: | 0 |
| Formula weight: | 477.605 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{S})-3-[[6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-9-propan-2-yl-purin-2-yl]amino]pyrrolidin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)cc3)c4ncn(c4n5)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H35N9O/c1-17(2)34-16-26-22-23(27-19-5-7-21(8-6-19)32-13-11-31(4)12-14-32)29-25(30-24(22)34)28-20-9-10-33(15-20)18(3)35/h5-8,16-17,20H,9-15H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | ACTNABQUCQIOKX-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12 |
| SMILES | CACTVS | 3.385 | CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5)C(C)=O)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C |
