A1I1R
Summary
| Name: | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
| Formula: | C21 H24 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 436.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N8OS/c1-12-11-24-8-9-29(12)20-25-7-5-14(26-20)18-27-19(30-28-18)21(2)6-3-4-15-16(21)13(10-22)17(23)31-15/h5,7,12,24H,3-4,6,8-9,11,23H2,1-2H3/t12-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | QNZGWBDPZZTGGM-QKVFXAPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CNCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45 |
| SMILES | CACTVS | 3.385 | C[CH]1CNCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CNCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CNCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C |
