SO9
Summary
| Name: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide |
| Formula: | C25 H26 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 474.578 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3~{R},4~{R})-3-[[2-[(3-pyrrolidin-1-ylcarbonylphenyl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)C1C2C=CC(C2)C1Nc1nc(nc2ccsc12)Nc1cc(ccc1)C(=O)N1CCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C25H26N6O2S/c26-22(32)19-14-6-7-15(12-14)20(19)29-23-21-18(8-11-34-21)28-25(30-23)27-17-5-3-4-16(13-17)24(33)31-9-1-2-10-31/h3-8,11,13-15,19-20H,1-2,9-10,12H2,(H2,26,32)(H2,27,28,29,30)/t14-,15+,19+,20-/m1/s1 |
| InChIKey | InChI | 1.06 | ALXDIYXXVBXYGK-VVVONTASSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36 |
| SMILES | CACTVS | 3.385 | NC(=O)[CH]1[CH]2C[CH](C=C2)[CH]1Nc3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2nc3ccsc3c(n2)N[C@@H]4[C@@H]5C[C@H]([C@@H]4C(=O)N)C=C5)C(=O)N6CCCC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4C5CC(C4C(=O)N)C=C5)C(=O)N6CCCC6 |
