560

5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

Created: 2021-07-16
Last modified:  2022-05-25

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count59
Aromatic Bond Count18
2D diagram of 560
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Chemical Component Summary

Name5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)5-[(3~{R})-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine
FormulaC24 H25 N5 O2
Molecular Weight415.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
SMILESCACTVS3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
Canonical SMILESCACTVS3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN
InChIInChI1.03 InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
InChIKeyInChI1.03 IIAMZXQFRCVQRC-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 163321751