0U5
Summary
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 |
Formula: | C31 H36 N6 O3 |
Formal charge: | 0 |
Formula weight: | 540.656 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (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 |
OpenEye OEToolkits | 1.7.6 | (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 |
Chemical Descriptors
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 |
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 |
SMILES_CANONICAL | 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 |
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_CANONICAL | 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 |
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 |