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CNX-774

CAT: 0607-B1408-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0607-B1408-2Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BTK inhibitor, orally active, irreversible and selective
CAS Number
1202759-32-7
Product Name Alternative
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
Field of Research
Angiogenesis BTK Angiogenesis
Purity
0.98
Solubility
Soluble in DMSO
Smiles
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)F
Molecular Formula
C26H22FN7O3
Molecular Weight
499.5
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

4-(4-((4-((3-acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide
CAS Number1202759-32-7
PubChem CID59174579
IUPAC Name4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
Molecular FormulaC26H22FN7O3
Molecular Weight499.5
XLogP3.9
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity766
SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)F
InChI
InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
InChIKey
VVLHQJDAUIPZFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-((4-((3-acrylamidophenyl)amino)-5-fluoropyrimidin-2-yl)amino)phenoxy)-N-methylpicolinamide
CAS: 1202759-32-7
CID: 59174579
Formula: C26H22FN7O3
MW: 499.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.5
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass499.17681575
Monoisotopic Mass499.17681575
Topological Polar Surface Area130 Ų
Heavy Atom Count37
Formal Charge0
Complexity766
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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