ERK

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide

Created: 2018-04-11
Last modified:  2018-05-30

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count68
Aromatic Bond Count18
2D diagram of ERK
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Chemical Component Summary

Name2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
FormulaC27 H28 Cl N5 O3
Molecular Weight505.996
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
SMILESOpenEye OEToolkits2.0.6CC(c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILESCACTVS3.385 C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](c1ccccc1)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
InChIInChI1.03 InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1
InChIKeyInChI1.03 IRHJKWVMKNYGNX-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4207117
PubChem 129077199
ChEMBL CHEMBL4207117