RAR
Summary
| Name: | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine |
| Synonyms: | (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one |
| Formula: | C27 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.5.0 | (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N2N=Cc1c(cccc1)C2CCC)\C=C\c3cc(cc(OC)c3OC)Cc4cnc(nc4N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC |
| SMILES | CACTVS | 3.341 | CCC[CH]1N(N=Cc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
| InChI | InChI | 1.03 | InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | YGDVMSPWZQHNMB-NEQMZLFVSA-N |
