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CAT: 0127-BUP16205-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16205-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
519178-28-0
Synonyms
IP3K Inhibitor
Purity
=98%
Smiles
[O-][N+](=O)c1ccc(CNc2nc(NCc3cccc(c3)C(F)(F)F)nc3[nH]cnc23)cc1

Chemical Information

N6-(4-Nitrobenzyl)-N2-[3-(trifluoromethyl)benzyl]-3H-purine-2,6-diamine
CAS Number519178-28-0
PubChem CID16760513
IUPAC Name6-N-[(4-nitrophenyl)methyl]-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
Molecular FormulaC20H16F3N7O2
Molecular Weight443.4
XLogP4.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity627
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC3=C(C(=N2)NCC4=CC=C(C=C4)[N+](=O)[O-])NC=N3
InChI
InChI=1S/C20H16F3N7O2/c21-20(22,23)14-3-1-2-13(8-14)10-25-19-28-17(16-18(29-19)27-11-26-16)24-9-12-4-6-15(7-5-12)30(31)32/h1-8,11H,9-10H2,(H3,24,25,26,27,28,29)
InChIKey
DDSBPUYZPWNNGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N6-(4-Nitrobenzyl)-N2-[3-(trifluoromethyl)benzyl]-3H-purine-2,6-diamine
CAS: 519178-28-0
CID: 16760513
Formula: C20H16F3N7O2
MW: 443.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight443.4
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass443.13175726
Monoisotopic Mass443.13175726
Topological Polar Surface Area124 Ų
Heavy Atom Count32
Formal Charge0
Complexity627
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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