5N1

6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine

Created: 2015-10-26
Last modified:  2016-05-18

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count18
2D diagram of 5N1

Chemical Component Summary

Name6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine
FormulaC22 H21 N5 O2
Molecular Weight387.434
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4
SMILESOpenEye OEToolkits2.0.4CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4
Canonical SMILESCACTVS3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4
Canonical SMILESOpenEye OEToolkits2.0.4 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4
InChIInChI1.03 InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1
InChIKeyInChI1.03 NRVDPWMGAWNSHR-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 119025601