U6N

(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

Created: 2021-01-25
Last modified:  2021-10-13

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count22
2D diagram of U6N
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Chemical Component Summary

Name(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
FormulaC28 H27 Cl N4 O2
Molecular Weight486.993
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
SMILESOpenEye OEToolkits2.0.7CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
Canonical SMILESCACTVS3.385 CCc1n(CC#CC)c2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c2c(ncnc2n1CC#CC)N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl
InChIInChI1.03 InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1
InChIKeyInChI1.03 PMJJSYCWIFTUKH-JOCHJYFZSA-N

Related Resource References

Resource NameReference
PubChem 155094777