3XV
Summary
| Name: | N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide |
| Formula: | C20 H25 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 383.444 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4 |
| InChI | InChI | 1.03 | InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKXZLIFRWWKZRY-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn3)NC4COC4)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O |
