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NAV-2729

CAT: 0127-BUP13071-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13071-06Size:500 mg
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CAS Number
419547-11-8
Purity
=98%
Smiles
[O-][N+](=O)c1ccc(cc1)-c1cc(=O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1

Chemical Information

2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

NAV2729 is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a C-nitro compound, a pyrazolopyrimidine and a member of monochlorobenzenes.

CAS Number419547-11-8
PubChem CID2257249
IUPAC Name2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
Molecular FormulaC25H17ClN4O3
Molecular Weight456.9
XLogP5.3
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity871
SMILES
C1=CC=C(C=C1)CC2=C(C3=NC(=CC(=O)N3N2)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H17ClN4O3/c26-19-10-6-18(7-11-19)24-22(14-16-4-2-1-3-5-16)28-29-23(31)15-21(27-25(24)29)17-8-12-20(13-9-17)30(32)33/h1-13,15,28H,14H2
InChIKey
WHYGBVWGARJOCS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CAS: 419547-11-8
CID: 2257249
Formula: C25H17ClN4O3
MW: 456.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.9
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass456.0989181
Monoisotopic Mass456.0989181
Topological Polar Surface Area90.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity871
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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