ZM4

3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide

Created: 2021-05-06
Last modified:  2022-05-11

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count57
Aromatic Bond Count18
2D diagram of ZM4
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Chemical Component Summary

Name3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide
Systematic Name (OpenEye OEToolkits)4-[3-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-4-methyl-phenyl]benzamide
FormulaC24 H25 N5 O
Molecular Weight399.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1C)c1ccc(cc1)C(N)=O
SMILESCACTVS3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C(=O)N
Canonical SMILESCACTVS3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(=O)N
InChIInChI1.03 InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1
InChIKeyInChI1.03 YJUMTSDIAPDMCM-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 163321845