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Epertinib hydrochloride 50mg

CAT: 0628-A21950-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21950-50Size:50 mg
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CAS Number
2071195-74-7

Chemical Information

Epertinib (hydrochloride)
CAS Number2071195-74-7
PubChem CID139290994
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine;hydrochloride
Molecular FormulaC30H28Cl2FN5O3
Molecular Weight596.5
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count41
Formal Charge0
Complexity899
SMILES
CC#C/C(=N\OC[C@H]1COCCN1)/C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.Cl
InChI
InChI=1S/C30H27ClFN5O3.ClH/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20;/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36);1H/b37-27+;/t24-;/m1./s1
InChIKey
NVWJPQQXBPWOOA-PLXRJBJVSA-N
Chemical Structure
2D Structure
2D structure of Epertinib (hydrochloride)
CAS: 2071195-74-7
CID: 139290994
Formula: C30H28Cl2FN5O3
MW: 596.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass595.1553233
Monoisotopic Mass595.1553233
Topological Polar Surface Area89.9 Ų
Heavy Atom Count41
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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