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101154-86-3 | 9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N,N-dimethyl-
CAS No: 101154-86-3 Catalog No: AG0003V4 MDL No:
Product Description
Catalog Number:
AG0003V4
Chemical Name:
9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N,N-dimethyl-
CAS Number:
101154-86-3
Molecular Formula:
C14H14FN5
Molecular Weight:
271.2929
IUPAC Name:
9-[(2-fluorophenyl)methyl]-N,N-dimethylpurin-6-amine
InChI:
InChI=1S/C14H14FN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-5-3-4-6-11(10)15/h3-6,8-9H,7H2,1-2H3
InChI Key:
BPQJJPDADZBIJI-UHFFFAOYSA-N
SMILES:
Fc1ccccc1Cn1cnc2c1ncnc2N(C)C
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.123g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.299g/mol
Monoisotopic Mass:
271.123g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| 3D and quantum QSAR of non-benzodiazepine compounds. | European journal of medicinal chemistry 20081101 |
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