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Rociletinib Impurity 3

CAT: 1299-RM-R524003-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R524003-01Size:10 mg
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CAS Number
2044703-15-1
Synonyms
1- (4- (4- ((2- ((3-aminophenyl) amino) -5- (trifluoromethyl) pyrimidin-4-yl) amino) -3-methoxyphenyl) piperazin-1-yl) ethan-1-one
Molecular Formula
C24H26F3N7O2
Molecular Weight
501.51
Target Alternative Name
Rociletinib
Product Name Synonym
1- (4- (4- ((2- ((3-aminophenyl) amino) -5- (trifluoromethyl) pyrimidin-4-yl) amino) -3-methoxyphenyl) piperazin-1-yl) ethan-1-one

Chemical Information

1-(4-(4-((2-((3-Aminophenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethanone
CAS Number2044703-15-1
PubChem CID127255568
IUPAC Name1-[4-[4-[[2-(3-aminoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
Molecular FormulaC24H26F3N7O2
Molecular Weight501.5
XLogP3.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity722
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=NC=C3C(F)(F)F)NC4=CC=CC(=C4)N)OC
InChI
InChI=1S/C24H26F3N7O2/c1-15(35)33-8-10-34(11-9-33)18-6-7-20(21(13-18)36-2)31-22-19(24(25,26)27)14-29-23(32-22)30-17-5-3-4-16(28)12-17/h3-7,12-14H,8-11,28H2,1-2H3,(H2,29,30,31,32)
InChIKey
RZIQXILBXLIFSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(4-((2-((3-Aminophenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-3-methoxyphenyl)piperazin-1-yl)ethanone
CAS: 2044703-15-1
CID: 127255568
Formula: C24H26F3N7O2
MW: 501.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.5
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass501.21000758
Monoisotopic Mass501.21000758
Topological Polar Surface Area109 Ų
Heavy Atom Count36
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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