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SR-2890

CAT: 0127-BUP22572-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22572-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1454584-91-8
Synonyms
SR2890
Purity
≥98%
Smiles
FC1=CC=CC (=C1) N2C=NC=3C (=NC (=NC32) N4CCNCC4) NCC5=NC=6C=CC (Cl) =CC6N5

Chemical Information

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
CAS Number1454584-91-8
PubChem CID56947189
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
Molecular FormulaC23H21ClFN9
Molecular Weight477.9
XLogP3.7
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity685
SMILES
C1CN(CCN1)C2=NC(=C3C(=N2)N(C=N3)C4=CC(=CC=C4)F)NCC5=NC6=C(N5)C=C(C=C6)Cl
InChI
InChI=1S/C23H21ClFN9/c24-14-4-5-17-18(10-14)30-19(29-17)12-27-21-20-22(32-23(31-21)33-8-6-26-7-9-33)34(13-28-20)16-3-1-2-15(25)11-16/h1-5,10-11,13,26H,6-9,12H2,(H,29,30)(H,27,31,32)
InChIKey
NGIQKILKGCPSJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
CAS: 1454584-91-8
CID: 56947189
Formula: C23H21ClFN9
MW: 477.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.9
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass477.1592476
Monoisotopic Mass477.1592476
Topological Polar Surface Area99.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity685
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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