JUQ

(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid

Created: 2019-03-29
Last modified:  2019-08-28

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count58
Aromatic Bond Count17
2D diagram of JUQ
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Chemical Component Summary

Name(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
FormulaC24 H23 N3 O4
Molecular Weight417.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[CH]5C[CH]5C(O)=O
SMILESOpenEye OEToolkits2.0.7COc1c(cnc(n1)C(=O)C2CC2C(=O)O)N(CC3CC3)c4cccc5c4cccc5
Canonical SMILESCACTVS3.385 COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 COc1c(cnc(n1)C(=O)[C@H]2C[C@@H]2C(=O)O)N(CC3CC3)c4cccc5c4cccc5
InChIInChI1.03 InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyInChI1.03 QYPOYXFLLPVCEL-ROUUACIJSA-N

Related Resource References

Resource NameReference
PubChem 138857937