7RG
Summary
| Name: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| Formula: | C20 H25 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 395.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 1.7.6 | 6-[(1S,3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(=Nc1n(ncc12)C3CCOCC3)C5C(C)CN(Cc4ncccn4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | IWXUVYOOUMLUTQ-CZUORRHYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5 |
| SMILES | CACTVS | 3.370 | C[CH]1CN(C[CH]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CN(CC1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5 |
