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Gefitinib-based PROTAC 3 2mg

CAT: 0628-A19093-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A19093-2Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2230821-27-7

Chemical Information

Protac 3
CAS Number2230821-27-7
PubChem CID135156947
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[2-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC47H57ClFN7O8S
Molecular Weight934.5
XLogP6.9
Topological Polar Surface Area215
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Heavy Atom Count65
Formal Charge0
Complexity1480
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)O
InChI
InChI=1S/C47H57ClFN7O8S/c1-29-42(65-28-53-29)31-11-9-30(10-12-31)25-50-45(59)38-22-33(57)26-56(38)46(60)43(47(2,3)4)55-41(58)15-18-63-20-19-62-16-7-6-8-17-64-40-23-34-37(24-39(40)61-5)51-27-52-44(34)54-32-13-14-36(49)35(48)21-32/h9-14,21,23-24,27-28,33,38,43,57H,6-8,15-20,22,25-26H2,1-5H3,(H,50,59)(H,55,58)(H,51,52,54)/t33-,38+,43-/m1/s1
InChIKey
NICKHWYZMNLEPJ-TZSMONEZSA-N
Chemical Structure
2D Structure
2D structure of Protac 3
CAS: 2230821-27-7
CID: 135156947
Formula: C47H57ClFN7O8S
MW: 934.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight934.5
XLogP36.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count23
Exact Mass933.3661888
Monoisotopic Mass933.3661888
Topological Polar Surface Area215 Ų
Heavy Atom Count65
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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