W2P

N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide

Created:2012-12-06
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count70
Aromatic Bond Count22
2D diagram of W2P

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Chemical Component Summary

NameN-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
Systematic Name (OpenEye OEToolkits)N-[2-[4-[[3-chloranyl-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-(dimethylamino)butanamide
FormulaC27 H28 Cl F3 N6 O2
Molecular Weight560.998
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4
SMILESCACTVS3.370CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
SMILESOpenEye OEToolkits1.7.6CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F
Canonical SMILESCACTVS3.370 CN(C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Canonical SMILESOpenEye OEToolkits1.7.6 CN(C)CCCC(=O)NCCn1ccc2c1c(ncn2)Nc3ccc(c(c3)Cl)Oc4cccc(c4)C(F)(F)F
InChIInChI1.03 InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)
InChIKeyInChI1.03 NYVVVTXEFVDYBD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 78225569