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125802-44-0 | 9H-Purin-6-amine, N-(4-butylphenyl)-2-chloro-9-(phenylmethyl)-
CAS No: 125802-44-0 Catalog No: AG000ORW MDL No:
Product Description
Catalog Number:
AG000ORW
Chemical Name:
9H-Purin-6-amine, N-(4-butylphenyl)-2-chloro-9-(phenylmethyl)-
CAS Number:
125802-44-0
Molecular Formula:
C22H22ClN5
Molecular Weight:
391.8966
IUPAC Name:
9-benzyl-N-(4-butylphenyl)-2-chloropurin-6-amine
InChI:
InChI=1S/C22H22ClN5/c1-2-3-7-16-10-12-18(13-11-16)25-20-19-21(27-22(23)26-20)28(15-24-19)14-17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,25,26,27)
InChI Key:
IBENBZXSOOWVKG-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)Nc1nc(Cl)nc2c1ncn2Cc1ccccc1
Properties
Complexity:
464
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.156g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
391.903g/mol
Monoisotopic Mass:
391.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
Literature
| Title | Journal |
|---|---|
| Antirhinovirus activity of 6-anilino-9-benzyl-2-chloro-9H-purines. | Journal of medicinal chemistry 19900501 |
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