VJM

4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine

Created:2020-08-17
Last modified:  2021-08-25

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count2
Bond Count59
Aromatic Bond Count16
2D diagram of VJM
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Chemical Component Summary

Name4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
Systematic Name (OpenEye OEToolkits)(3~{R})-4-[6-[1-(azanyl-methyl-oxidanyl-$l^{4}-sulfanyl)cyclopropyl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methyl-morpholine
FormulaC20 H26 N6 O2 S
Molecular Weight414.524
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1COCCN1c5cc(C2(S(C)(N)O)CC2)nc(c3ccnc4c3ccn4)n5
SMILESCACTVS3.385C[CH]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S](C)(N)O
SMILESOpenEye OEToolkits2.0.7CC1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)S(C)(N)O
Canonical SMILESCACTVS3.385 C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4[nH]ccc34)C5(CC5)[S@](C)(N)O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1COCCN1c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5(CC5)[S@](C)(N)O
InChIInChI1.03 InChI=1S/C20H26N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,27H,5-6,9-10,12,21H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyInChI1.03 UUSXGRTVICHEJW-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 156587348