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123811-36-9 | Formamide, N-[3-[[8-bromo-6-(dimethylamino)-9H-purin-9-yl]methyl]phenyl]-
CAS No: 123811-36-9 Catalog No: AG000L4K MDL No:
Product Description
Catalog Number:
AG000L4K
Chemical Name:
Formamide, N-[3-[[8-bromo-6-(dimethylamino)-9H-purin-9-yl]methyl]phenyl]-
CAS Number:
123811-36-9
Molecular Formula:
C15H15BrN6O
Molecular Weight:
375.2232
IUPAC Name:
N-[3-[[8-bromo-6-(dimethylamino)purin-9-yl]methyl]phenyl]formamide
InChI:
InChI=1S/C15H15BrN6O/c1-21(2)13-12-14(18-8-17-13)22(15(16)20-12)7-10-4-3-5-11(6-10)19-9-23/h3-6,8-9H,7H2,1-2H3,(H,19,23)
InChI Key:
UBWFXCGBEINYPB-UHFFFAOYSA-N
SMILES:
O=CNc1cccc(c1)Cn1c(Br)nc2c1ncnc2N(C)C
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.049g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
375.23g/mol
Monoisotopic Mass:
374.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| 3D and quantum QSAR of non-benzodiazepine compounds. | European journal of medicinal chemistry 20081101 |
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