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PERK-IN-4

CAT: 0607-BA4408-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4408-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1337531-89-1
Form
A solid
Molecular Formula
C24H19F4N5O
Molecular Weight
469.43
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

GSK PERK Inhibitor
CAS Number1337531-89-1
PubChem CID66561167
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
Molecular FormulaC24H19F4N5O
Molecular Weight469.4
XLogP3.9
Topological Polar Surface Area77
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity753
SMILES
CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC(=C5)F)C(F)(F)F
InChI
InChI=1S/C24H19F4N5O/c1-32-11-18(21-22(29)30-12-31-23(21)32)14-2-3-19-15(9-14)4-5-33(19)20(34)8-13-6-16(24(26,27)28)10-17(25)7-13/h2-3,6-7,9-12H,4-5,8H2,1H3,(H2,29,30,31)
InChIKey
PXVQGBJMIQCDEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GSK PERK Inhibitor
CAS: 1337531-89-1
CID: 66561167
Formula: C24H19F4N5O
MW: 469.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass469.15257289
Monoisotopic Mass469.15257289
Topological Polar Surface Area77 Ų
Heavy Atom Count34
Formal Charge0
Complexity753
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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