8BS

N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

Created:2017-01-17
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count57
Aromatic Bond Count15
2D diagram of 8BS

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Chemical Component Summary

NameN-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[(3~{R},4~{R})-4-fluoranyl-1-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]pyrrolidin-3-yl]propanamide
FormulaC18 H24 F N9 O2
Molecular Weight417.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C(NC(CC)=O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C)F
SMILESCACTVS3.385CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2
SMILESOpenEye OEToolkits2.0.6CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C
Canonical SMILESCACTVS3.385 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C
InChIInChI1.03 InChI=1S/C18H24FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h7,9-11H,5-6,8H2,1-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1
InChIKeyInChI1.03 XWNKXCUQRQRAFF-GHMZBOCLSA-N

Related Resource References

Resource NameReference
PubChem 137348700