ZR7
N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
| Created: | 2021-05-24 |
| Last modified: | 2021-07-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 55 |
| Chiral Atom Count | 2 |
| Bond Count | 59 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[3-[(4~{a}~{R},7~{a}~{S})-2-azanyl-6-(5-fluoranylpyrimidin-2-yl)-4,4~{a},5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7~{a}-yl]-4-fluoranyl-phenyl]-5-methoxy-pyrazine-2-carboxamide |
| Formula | C22 H20 F2 N8 O2 S |
| Molecular Weight | 498.508 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ncc(nc1)C(=O)Nc1cc(c(F)cc1)C12N=C(N)SCC2CN(C1)c1ncc(F)cn1 |
| SMILES | CACTVS | 3.385 | COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]34CN(C[CH]3CSC(=N4)N)c5ncc(F)cn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cnc(cn1)C(=O)Nc2ccc(c(c2)C34CN(CC3CSC(=N4)N)c5ncc(cn5)F)F |
| Canonical SMILES | CACTVS | 3.385 | COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(F)cn5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | COc1cnc(cn1)C(=O)Nc2ccc(c(c2)[C@]34CN(C[C@H]3CSC(=N4)N)c5ncc(cn5)F)F |
| InChI | InChI | 1.03 | InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | VQSRKMNBWMHJKY-YTEVENLXSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL4452566 |
| PubChem | 78210254 |
| ChEMBL | CHEMBL4452566 |
