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Compound FL0126

CAT: 0013-GTR19269716-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269716-02Size:5 mg
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Description
Compound FL0126, with CAS No. 5444-61-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound FL0126 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
5444-61-1
Purity
99.75% (May vary between batches)
Smiles
Nc1ncnc2n (Cc3ccccc3) ncc12
Molecular Formula
C12H11N5
Molecular Weight
225.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS Number5444-61-1
PubChem CID227520
IUPAC Name1-benzylpyrazolo[3,4-d]pyrimidin-4-amine
Molecular FormulaC12H11N5
Molecular Weight225.25
XLogP1
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity253
SMILES
C1=CC=C(C=C1)CN2C3=NC=NC(=C3C=N2)N
InChI
InChI=1S/C12H11N5/c13-11-10-6-16-17(12(10)15-8-14-11)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,14,15)
InChIKey
MFJROXVGGWPNPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS: 5444-61-1
CID: 227520
Formula: C12H11N5
MW: 225.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.25
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass225.10144537
Monoisotopic Mass225.10144537
Topological Polar Surface Area69.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity253
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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