6HU

(2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol

Created: 2016-04-12
Last modified:  2016-05-25

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count62
Aromatic Bond Count17
2D diagram of 6HU
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Chemical Component Summary

Name(2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol
Systematic Name (OpenEye OEToolkits)(2~{S})-3-[3-[[2-(2-azanylethoxy)-4-methyl-5-(2-methylphenyl)phenyl]amino]pyrazol-1-yl]-2-methoxy-propan-1-ol
FormulaC23 H30 N4 O3
Molecular Weight410.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COC(CO)Cn3ccc(Nc1cc(c(cc1OCCN)C)c2c(cccc2)C)n3
SMILESCACTVS3.385CO[CH](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1
SMILESOpenEye OEToolkits2.0.4Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)CC(CO)OC
Canonical SMILESCACTVS3.385 CO[C@H](CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)c3ccccc3C)n1
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1ccccc1c2cc(c(cc2C)OCCN)Nc3ccn(n3)C[C@@H](CO)OC
InChIInChI1.03 InChI=1S/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyInChI1.03 PUPHJJGGIHFEJD-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 119057484