A1IDI
~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine
| Created: | 2024-06-06 |
| Last modified: | 2025-03-12 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 0 |
| Bond Count | 55 |
| Aromatic Bond Count | 26 |
Chemical Component Summary | |
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| Name | ~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine |
| Formula | C23 H19 N7 O S |
| Molecular Weight | 441.508 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2 |
| Canonical SMILES | CACTVS | 3.385 | CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2 |
| InChI | InChI | 1.06 | InChI=1S/C23H19N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h1,4-11,15H,12-14H2,2H3 |
| InChIKey | InChI | 1.06 | BQRUEJOUZILBFB-UHFFFAOYSA-N |
