0U5
(2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
| Created: | 2012-06-13 |
| Last modified: | 2013-01-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 76 |
| Chiral Atom Count | 1 |
| Bond Count | 79 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one |
| Systematic Name (OpenEye OEToolkits) | (E)-3-[5-[[2,4-bis(azanyl)-6-propyl-pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one |
| Formula | C31 H36 N6 O3 |
| Molecular Weight | 540.656 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C\c1cc(cc(OC)c1OC)Cc2c(nc(nc2N)N)CCC)N4N=Cc3ccccc3C4\C=C(/C)C |
| SMILES | CACTVS | 3.370 | CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(C=CC(=O)N3N=Cc4ccccc4[CH]3C=C(C)C)c2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)C=CC(=O)N3C(c4ccccc4C=N3)C=C(C)C |
| Canonical SMILES | CACTVS | 3.370 | CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)c2 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(nc(n1)N)N)Cc2cc(c(c(c2)OC)OC)/C=C/C(=O)N3C(c4ccccc4C=N3)C=C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36)/b13-12+/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | FJDNNCPVIFOVAR-JYSHFMIGSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137347893 |
