A1DLL
Summary
| Name: | 7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one |
| Synonyms: | 7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-prop-2-enoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one bound form |
| Formula: | C28 H38 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 506.64 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 7-{[(1S)-1-{4-[(1S)-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl}ethyl]amino}-1-ethyl-1,4-dihydro-2H-pyrimido[4,5-d][1,3]oxazin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | 7-[[(1~{S})-1-[4-[(1~{S})-2-cyclopropyl-1-(4-propanoylpiperazin-1-yl)ethyl]phenyl]ethyl]amino]-1-ethyl-4~{H}-pyrimido[4,5-d][1,3]oxazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC(=O)N1CCN(CC1)C(CC1CC1)c1ccc(cc1)C(C)Nc1ncc2COC(=O)N(CC)c2n1 |
| InChI | InChI | 1.06 | InChI=1S/C28H38N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h8-11,17,19-20,24H,4-7,12-16,18H2,1-3H3,(H,29,30,31)/t19-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | MKFDNMBZIUIMFA-CYFREDJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC4CC4)N5CCN(CC5)C(=O)CC)nc12 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)OCc2cnc(N[CH](C)c3ccc(cc3)[CH](CC4CC4)N5CCN(CC5)C(=O)CC)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CCN(CC1)[C@@H](CC2CC2)c3ccc(cc3)[C@H](C)Nc4ncc5c(n4)N(C(=O)OC5)CC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CCN(CC1)C(CC2CC2)c3ccc(cc3)C(C)Nc4ncc5c(n4)N(C(=O)OC5)CC |
