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Alpelisib (BYL719)

CAT: 0957-S2814-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S2814-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217486-61-7
Target
PI3K
Applications
PI3K/Akt/mTOR
Smiles
CC1=C (SC (=N1) NC (=O) N2CCCC2C (=O) N) C3=CC (=NC=C3) C (C) (C) C (F) (F) F
Molecular Formula
C19H22F3N5O2S
Additionnal Information
Alpelisib (BYL719) is a potent and selective PI3Kα inhibitor with IC50 of 5 nM in a cell-free assay, and minimal effect on PI3Kβ/γ/δ. Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Alpelisib

(2S)-N1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-thiazolyl]pyrrolidine-1,2-dicarboxamide is a proline derivative.

CAS Number1217486-61-7
PubChem CID56649450
IUPAC Name(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.5
XLogP3.2
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity663
SMILES
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
InChI
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
InChIKey
STUWGJZDJHPWGZ-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Alpelisib
CAS: 1217486-61-7
CID: 56649450
Formula: C19H22F3N5O2S
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass441.14463062
Monoisotopic Mass441.14463062
Topological Polar Surface Area129 Ų
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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