OWJ
(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
| Created: | 2019-07-12 |
| Last modified: | 2020-06-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 73 |
| Chiral Atom Count | 1 |
| Bond Count | 77 |
| Aromatic Bond Count | 24 |
Chemical Component Summary | |
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| Name | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
| Systematic Name (OpenEye OEToolkits) | (~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-(3,5-dimethylphenyl)-1~{H}-phthalazin-2-yl]prop-2-en-1-one |
| Formula | C32 H32 N6 O3 |
| Molecular Weight | 548.635 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C=N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(N)nc5N |
| SMILES | CACTVS | 3.385 | COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5cc(C)cc(C)c5)c1OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)C2c3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C |
| Canonical SMILES | CACTVS | 3.385 | COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)c1OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)[C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C |
| InChI | InChI | 1.03 | InChI=1S/C32H32N6O3/c1-19-11-20(2)13-24(12-19)29-26-8-6-5-7-23(26)18-36-38(29)28(39)10-9-22-14-21(16-27(40-3)30(22)41-4)15-25-17-35-32(34)37-31(25)33/h5-14,16-18,29H,15H2,1-4H3,(H4,33,34,35,37)/b10-9+/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | YJNMFIWPSJEFDR-MOGHOSLNSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 146672960 |
