2I7

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

Created: 2021-06-28
Last modified:  2022-07-06

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count4
Bond Count66
Aromatic Bond Count18
2D diagram of 2I7
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Chemical Component Summary

Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[[3-[[(3-methyl-5-pyrimidin-2-yl-phenyl)amino]methyl]phenyl]methyl]piperidine-3,4,5-triol
FormulaC25 H30 N4 O4
Molecular Weight450.53
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1
SMILESCACTVS3.385Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1)c4ncccn4
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4ncccn4
Canonical SMILESCACTVS3.385 Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4ncccn4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4
InChIInChI1.03 InChI=1S/C25H30N4O4/c1-16-8-19(25-26-6-3-7-27-25)11-20(9-16)28-12-17-4-2-5-18(10-17)13-29-14-22(31)24(33)23(32)21(29)15-30/h2-11,21-24,28,30-33H,12-15H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKeyInChI1.03 MCCXVNXVINRCAD-UEQSERJNSA-N

Related Resource References

Resource NameReference
PubChem 164513425