DWI
Summary
| Name: | (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one |
| Formula: | C34 H33 F3 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 630.659 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H33F3N6O3/c1-3-23-26(36)9-8-21-6-4-7-24(27(21)23)29-28(37)30-25(17-38-29)31(41-12-14-42(15-13-41)32(45)20(2)44)40-33(39-30)46-19-34-10-5-11-43(34)18-22(35)16-34/h1,4,6-9,17,20,22,44H,5,10-16,18-19H2,2H3/t20-,22+,34-/m0/s1 |
| InChIKey | InChI | 1.06 | VPFUYDRNOJBTSE-FPLUXXOGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)C(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67 |
| SMILES | CACTVS | 3.385 | C[CH](O)C(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cccc7c6c(c(cc7)F)C#C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)N1CCN(CC1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cccc7c6c(c(cc7)F)C#C)O |
