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(3S,4S) -PF-06459988

CAT: 0013-GTR19189990Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189990Size:2 mg
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Description
(3S,4S) -PF-06459988 is the less active stereoisomer of a potent and irreversible inhibitor targeting the EGFR T790M mutant. Its design incorporates a minimally reactive electrophile, conferring high selectivity over wild-type EGFR, making it a valuable tool compound for in vitro mechanistic studies of mutant-specific EGFR inhibition in cancer research.
CAS Number
1858291-14-1
Field of Research
Cardiovascular Research, Signal Transduction
Smiles
CO[C@@H]1CN (C[C@H]1COc1nc (Nc2cnn (C) c2) nc2[nH]cc (Cl) c12) C (=O) C=C
Molecular Formula
C19H22ClN7O3
Molecular Weight
431.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 127030086
CAS Number1858291-14-1
PubChem CID127030086
IUPAC Name1-[(3S,4S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
Molecular FormulaC19H22ClN7O3
Molecular Weight431.9
XLogP1.8
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity629
SMILES
CN1C=C(C=N1)NC2=NC3=C(C(=CN3)Cl)C(=N2)OC[C@@H]4CN(C[C@H]4OC)C(=O)C=C
InChI
InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m0/s1
InChIKey
ODMXWZROLKITMS-SMDDNHRTSA-N
Chemical Structure
2D Structure
2D structure of CID 127030086
CAS: 1858291-14-1
CID: 127030086
Formula: C19H22ClN7O3
MW: 431.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.9
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass431.1472653
Monoisotopic Mass431.1472653
Topological Polar Surface Area110 Ų
Heavy Atom Count30
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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