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SR-3306

CAT: 0127-BUP12804-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12804-02Size:10 mg
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CAS Number
1128096-91-2
Purity
=98%
Smiles
Cc1ccc(cn1)-c1ncn(n1)-c1ccc(Nc2nccc(n2)-c2cccc(c2)N2CCOCC2)cc1

Chemical Information

SR-3306
CAS Number1128096-91-2
PubChem CID57519510
IUPAC NameN-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
Molecular FormulaC28H26N8O
Molecular Weight490.6
XLogP4.2
Topological Polar Surface Area93.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity700
SMILES
CC1=NC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC(=CC=C5)N6CCOCC6
InChI
InChI=1S/C28H26N8O/c1-20-5-6-22(18-30-20)27-31-19-36(34-27)24-9-7-23(8-10-24)32-28-29-12-11-26(33-28)21-3-2-4-25(17-21)35-13-15-37-16-14-35/h2-12,17-19H,13-16H2,1H3,(H,29,32,33)
InChIKey
QDMXVKKPYBGIAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SR-3306
CAS: 1128096-91-2
CID: 57519510
Formula: C28H26N8O
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass490.22295748
Monoisotopic Mass490.22295748
Topological Polar Surface Area93.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity700
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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