DVJ
Summary
| Name: | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| Formula: | C28 H27 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 541.624 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-(2-hydroxyethyl)-3-[5-[(5-methyl-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxidanylidene-1~{H}-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CN(C)Cc2cc(nn12)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c6cc5ccccc5s6 |
| InChI | InChI | 1.03 | InChI=1S/C28H27N7O3S/c1-34-10-11-35-18(16-34)14-26(33-35)29-23-15-22(31-32-27(23)37)19-6-4-7-21(20(19)9-12-36)30-28(38)25-13-17-5-2-3-8-24(17)39-25/h2-8,13-15,36H,9-12,16H2,1H3,(H,30,38)(H,32,37)(H,29,31,33) |
| InChIKey | InChI | 1.03 | MFRXRCVCUQSDMP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CCO)cc2C1 |
| SMILES | CACTVS | 3.385 | CN1CCn2nc(NC3=CC(=NNC3=O)c4cccc(NC(=O)c5sc6ccccc6c5)c4CCO)cc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c5cc6ccccc6s5)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCn2c(cc(n2)NC3=CC(=NNC3=O)c4cccc(c4CCO)NC(=O)c5cc6ccccc6s5)C1 |
