A1EN3
Summary
| Name: | (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol |
| Formula: | C34 H31 F4 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 633.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H31F4N5O3/c1-3-22-25(35)7-6-19-12-21(44)13-23(26(19)22)28-27(36)29-24(15-39-28)31(42-10-4-8-33(2,45)17-42)41-32(40-29)46-18-34-9-5-11-43(34)16-20(14-34)30(37)38/h1,6-7,12-13,15,44-45H,4-5,8-11,14,16-18H2,2H3/t33-,34+/m1/s1 |
| InChIKey | InChI | 1.06 | UBTUDOPGKDULSC-NOCHOARKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(O)CCCN(C1)c2nc(OC[C@@]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67 |
| SMILES | CACTVS | 3.385 | C[C]1(O)CCCN(C1)c2nc(OC[C]34CCCN3CC(C4)=C(F)F)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(C#C)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCN(C1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(=C(F)F)C5)F)c6cc(cc7c6c(c(cc7)F)C#C)O)O |
