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CO-1686 (AVL-301)

CAT: 0607-A3320-10Size: 10 mgDry Ice: NoHazardous: No
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Description
EGFR inhibitor
CAS Number
1374640-70-6
Product Name Alternative
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Sequence
AVL-301;CNX-419; Rociletinib
Field of Research
JAK STAT Signaling EGFR Tyrosine Kinase EGFR
Purity
0.9928
Form
A solid
Solubility
≥27.8 mg/mL in DMSO; insoluble in H2O; ≥4.68 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
Molecular Formula
C27H28F3N7O3
Molecular Weight
555.55
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Rociletinib

Rociletinib has been used in trials studying the treatment and prevention of Nonsmall Cell Lung Cancer, Non-small Cell Lung Cancer, and Locally Advanced or Metastatic Non-small Cell Lung Cancer.

CAS Number1374640-70-6
PubChem CID57335384
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC27H28F3N7O3
Molecular Weight555.6
XLogP4
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity871
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKey
HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rociletinib
CAS: 1374640-70-6
CID: 57335384
Formula: C27H28F3N7O3
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass555.22057227
Monoisotopic Mass555.22057227
Topological Polar Surface Area112 Ų
Heavy Atom Count40
Formal Charge0
Complexity871
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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