R2E

1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

Created:	2020-08-26
Last modified:	2024-09-27

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3 entries where R2E is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	17

2D diagram of R2E

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Chemical Component Summary
Name	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Synonyms	Poziotinib, bound form
Systematic Name (OpenEye OEToolkits)	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Formula	C₂₃ H₂₃ Cl₂ F N₄ O₃
Molecular Weight	493.358
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCC(CC1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl
InChI	InChI	1.06	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
InChIKey	InChI	1.06	VKPLRGNVMHDBDF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162639268

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