2VL
Summary
| Name: | N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| Synonyms: | GDC0834 |
| Formula: | C33 H36 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 596.742 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[3-[6-[[4-[(2R)-1,4-dimethyl-3-oxidanylidene-piperazin-2-yl]phenyl]amino]-4-methyl-5-oxidanylidene-pyrazin-2-yl]-2-methyl-phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N(C)CCN(C)C1c2ccc(cc2)NC3=NC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5sc6c(c5)CCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1 |
| InChIKey | InChI | 1.03 | CDOOFZZILLRUQH-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(C)C(=O)[C@H]1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)cc2 |
| SMILES | CACTVS | 3.385 | CN1CCN(C)C(=O)[CH]1c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5sc6CCCCc6c5)c4C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)[C@@H]6C(=O)N(CCN6C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cccc1NC(=O)c2cc3c(s2)CCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C6C(=O)N(CCN6C)C)C |
