WCJ

N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide

Created:2023-05-11
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count68
Aromatic Bond Count28
2D diagram of WCJ
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Chemical Component Summary

NameN-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[4-azanyl-5-[3-fluoranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methyl-propanamide
FormulaC28 H26 F N7 O2
Molecular Weight511.55
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
SMILESCACTVS3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
SMILESOpenEye OEToolkits2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
Canonical SMILESCACTVS3.385 CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
InChIInChI1.06 InChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)
InChIKeyInChI1.06 YMFWNWAYNXOSLG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168268202