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PD159790

CAT: 0931-T28344-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T28344-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
179598-53-9
Target
Others
Related Pathways
Others
Bioactivity
PD159790 is an selective inhibitor of ECE-1.
Smiles
N(C=1C2=C(N=C(C(F)(F)F)N1)C=CC(I)=C2)C3CN(CC)CCC3
Molecular Formula
C16H18F3IN4
Molecular Weight
450.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PD159790
CAS Number179598-53-9
PubChem CID9889954
IUPAC NameN-(1-ethylpiperidin-3-yl)-6-iodo-2-(trifluoromethyl)quinazolin-4-amine
Molecular FormulaC16H18F3IN4
Molecular Weight450.24
XLogP4.4
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity423
SMILES
CCN1CCCC(C1)NC2=NC(=NC3=C2C=C(C=C3)I)C(F)(F)F
InChI
InChI=1S/C16H18F3IN4/c1-2-24-7-3-4-11(9-24)21-14-12-8-10(20)5-6-13(12)22-15(23-14)16(17,18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,21,22,23)
InChIKey
IRWWFCJIOHCTMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PD159790
CAS: 179598-53-9
CID: 9889954
Formula: C16H18F3IN4
MW: 450.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.24
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass450.05283
Monoisotopic Mass450.05283
Topological Polar Surface Area41.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity423
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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