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Compound FL0054

CAT: 0013-GTR19269690-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269690-04Size:25 mg
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Description
Compound FL0054, with CAS No. 1630906-56-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound FL0054 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
1630906-56-7
Purity
99.61% (May vary between batches)
Smiles
CNc1ncnc2n (ccc12) S (=O) (=O) c1ccccc1
Molecular Formula
C13H12N4O2S
Molecular Weight
288.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-(benzenesulfonyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CAS Number1630906-56-7
PubChem CID91800915
IUPAC Name7-(benzenesulfonyl)-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
Molecular FormulaC13H12N4O2S
Molecular Weight288.33
XLogP2.2
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity430
SMILES
CNC1=C2C=CN(C2=NC=N1)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4O2S/c1-14-12-11-7-8-17(13(11)16-9-15-12)20(18,19)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15,16)
InChIKey
LEVSJQBXAGKDIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(benzenesulfonyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CAS: 1630906-56-7
CID: 91800915
Formula: C13H12N4O2S
MW: 288.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight288.33
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass288.06809681
Monoisotopic Mass288.06809681
Topological Polar Surface Area85.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity430
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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