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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


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Chemical Component Summary

Name5-(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
Identifiers(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
FormulaC27 H30 N6 O3
Molecular Weight486.566
TypeNON-POLYMER
Isomeric SMILESCCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N
InChIInChI=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
InChIKeyYGDVMSPWZQHNMB-NEQMZLFVSA-N

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count69
Aromatic Bond Count18

Related Resource References

Resource NameReference
PubChem 42627761
ChEMBL CHEMBL1235617