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125802-53-1 | Benzonitrile, 4-[[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]amino]-
CAS No: 125802-53-1 Catalog No: AG000ORO MDL No:
Product Description
Catalog Number:
AG000ORO
Chemical Name:
Benzonitrile, 4-[[2-chloro-9-(phenylmethyl)-9H-purin-6-yl]amino]-
CAS Number:
125802-53-1
Molecular Formula:
C19H13ClN6
Molecular Weight:
360.7997
IUPAC Name:
4-[(9-benzyl-2-chloropurin-6-yl)amino]benzonitrile
InChI:
InChI=1S/C19H13ClN6/c20-19-24-17(23-15-8-6-13(10-21)7-9-15)16-18(25-19)26(12-22-16)11-14-4-2-1-3-5-14/h1-9,12H,11H2,(H,23,24,25)
InChI Key:
NVQXKMMKLNDXDK-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.089g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.805g/mol
Monoisotopic Mass:
360.089g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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