Obsolete: X4Z
Summary
| Name: | (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE |
| Synonyms: | PF-0375830 |
| Formula: | C25 H28 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 488.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3E)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)imino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(3H)-carboxamide |
| OpenEye OEToolkits | 1.6.1 | N-[(1S)-2-dimethylamino-1-phenyl-ethyl]-6,6-dimethyl-3-(2-methylthieno[2,3-e]pyrimidin-4-yl)imino-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(c1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c3scc2)C)C=4C5)(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5ccccc5 |
| SMILES | CACTVS | 3.352 | CN(C)C[CH](NC(=O)N1CC2=C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C)N=N3 |
| SMILES | OpenEye OEToolkits | 1.6.1 | Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C)N=N3 |
| InChI | InChI | 1.03 | InChI=1S/C25H28N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)/b29-22+/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | JTNVXNKEXQGDNF-SQQMWKICSA-N |
