aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine

C23H22Cl2HgN10S — CID 161488432

IUPACaniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine
SMILESCSc1ncnc2nc[nH]c12.Cl[Hg]Cl.Nc1ccccc1.c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C11H9N5.C6H6N4S.C6H7N.2ClH.Hg/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11;1-11-6-4-5(8-2-7-4)9-3-10-6;7-6-4-2-1-3-5-6;;;/h1-7H,(H2,12,13,14,15,16);2-3H,1H3,(H,7,8,9,10);1-5H,7H2;2*1H;/q;;;;;+2/p-2
InChIKeyWFGZALROMKNIKV-UHFFFAOYSA-L
MW742.06 g/mol
LogP5.82
Rot. Bonds3

About aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine

aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine (PubChem CID 161488432) has the molecular formula C23H22Cl2HgN10S and a molecular weight of 742.06 g/mol. Its IUPAC name is aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine.

Molecular Properties

Compound Nameaniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine
PubChem CID161488432
Molecular FormulaC23H22Cl2HgN10S
Molecular Weight742.06 g/mol
Exact Mass742.08
IUPAC Nameaniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine
SMILESCSc1ncnc2nc[nH]c12.Cl[Hg]Cl.Nc1ccccc1.c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C11H9N5.C6H6N4S.C6H7N.2ClH.Hg/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11;1-11-6-4-5(8-2-7-4)9-3-10-6;7-6-4-2-1-3-5-6;;;/h1-7H,(H2,12,13,14,15,16);2-3H,1H3,(H,7,8,9,10);1-5H,7H2;2*1H;/q;;;;;+2/p-2
InChIKeyWFGZALROMKNIKV-UHFFFAOYSA-L
XLogP5.82
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.06
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-methylphenyl)-2-N-(7H-purin-6-yl)benzene-1,2-diamine
CID 108778162
N-(3,5-difluorophenyl)-7H-purin-6-amine
CID 69242091
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
1-N-(2-methyl-6-phenylpyrimidin-4-yl)-3-N-(7H-purin-6-yl)benzene-1,3-diamine
CID 108775233
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-7H-purin-6-amine
CID 108778059
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
ethane;N-methylsulfanyl-7H-purin-6-amine
CID 144670169
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-7H-purin-6-amine
CID 108779625
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-purin-6-amine
CID 108777633
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975
N-[2-(trifluoromethyl)-4-pyridinyl]-7H-purin-6-amine
CID 164805836

Frequently Asked Questions

What is the IUPAC name of aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine?
The IUPAC name of aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine (CID 161488432) is aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine.
What is the SMILES notation for aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine?
The canonical SMILES for aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine is CSc1ncnc2nc[nH]c12.Cl[Hg]Cl.Nc1ccccc1.c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine?
The InChIKey is WFGZALROMKNIKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H9N5.C6H6N4S.C6H7N.2ClH.Hg/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11;1-11-6-4-5(8-2-7-4)9-3-10-6;7-6-4-2-1-3-5-6;;;/h1-7H,(H2,12,13,14,15,16);2-3H,1H3,(H,7,8,9,10);1-5H,7H2;2*1H;/q;;;;;+2/p-2.
What are the key properties of aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine?
aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine has a molecular weight of 742.06 g/mol, XLogP of 5.82, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;dichloromercury;6-methylsulfanyl-7H-purine;N-phenyl-7H-purin-6-amine is sourced from PubChem (CID 161488432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).