9HR

4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol

Created: 2021-11-11
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count72
Aromatic Bond Count17
2D diagram of 9HR
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Chemical Component Summary

Name4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
Systematic Name (OpenEye OEToolkits)4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
FormulaC26 H36 F N5 O2
Molecular Weight469.595
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO)c3nc(NCCCCCN(C)C)ncc3c2
SMILESOpenEye OEToolkits2.0.7CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)NCCCCCN(C)C)F)O
Canonical SMILESCACTVS3.385 CCc1cc(O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(C)C)ncc3c2
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)CO)NCCCCCN(C)C)F)O
InChIInChI1.06 InChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1
InChIKeyInChI1.06 XUZGLJHOFPPBEF-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 162423122