UF4

4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine

Created:2020-05-14
Last modified:  2021-02-10

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count63
Aromatic Bond Count22
2D diagram of UF4
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Chemical Component Summary

Name4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine
Systematic Name (OpenEye OEToolkits)4-[3-[[(2~{S})-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methyl-but-3-yn-2-amine
FormulaC26 H25 N5 O3
Molecular Weight455.508
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C
SMILESCACTVS3.385COc1ccc(cn1)[CH]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2
SMILESOpenEye OEToolkits2.0.7CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5ccc(nc5)OC)N
Canonical SMILESCACTVS3.385 COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OC[C@@H](O4)c5ccc(nc5)OC)N
InChIInChI1.03 InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1
InChIKeyInChI1.03 DRBFONOVLOXKJM-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 126484197