60Y
Summary
| Name: | 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile |
| Formula: | C22 H18 F N7 O S |
| Formal charge: | 0 |
| Formula weight: | 447.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile |
| OpenEye OEToolkits | 2.0.4 | 3-[5-[(4~{a}~{R},7~{a}~{R})-2-azanylidene-6-(5-fluoranylpyrimidin-2-yl)-3-methyl-4-oxidanylidene-1,4~{a},5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7~{a}-yl]thiophen-3-yl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5 |
| InChI | InChI | 1.03 | InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | PTLJUNIICOHEHE-JTSKRJEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N |
| SMILES | CACTVS | 3.385 | CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4)c5cccc(c5)C#N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(cn5)F |
