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PKI-179

CAT: 0607-BA8711-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8711-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1197160-28-3
Form
A solid
Molecular Formula
C25H28N8O3
Molecular Weight
488.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

1-(4-(4-(3-Oxa-8-azabicyclo(3.2.1)octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea

PKI-179 has been used in trials studying the treatment of Advanced Malignant Solid Tumors.

CAS Number1197160-28-3
PubChem CID46947264
IUPAC Name1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
Molecular FormulaC25H28N8O3
Molecular Weight488.5
XLogP1.9
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity714
SMILES
C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6
InChI
InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)
InChIKey
WXUUCRLKXQMWRY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(4-(3-Oxa-8-azabicyclo(3.2.1)octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CAS: 1197160-28-3
CID: 46947264
Formula: C25H28N8O3
MW: 488.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass488.22843678
Monoisotopic Mass488.22843678
Topological Polar Surface Area118 Ų
Heavy Atom Count36
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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