4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile

C20H16N6S — CID 172597002

IUPAC4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile
SMILESCc1ccc(SNc2ncnc3c2nc(-c2ccc(C#N)cc2)n3C)cc1
InChIInChI=1S/C20H16N6S/c1-13-3-9-16(10-4-13)27-25-18-17-20(23-12-22-18)26(2)19(24-17)15-7-5-14(11-21)6-8-15/h3-10,12H,1-2H3,(H,22,23,25)
InChIKeyNGVHXRVAUHJPDU-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.33
Rot. Bonds4

About 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile

4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile (PubChem CID 172597002) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile
PubChem CID172597002
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile
SMILESCc1ccc(SNc2ncnc3c2nc(-c2ccc(C#N)cc2)n3C)cc1
InChIInChI=1S/C20H16N6S/c1-13-3-9-16(10-4-13)27-25-18-17-20(23-12-22-18)26(2)19(24-17)15-7-5-14(11-21)6-8-15/h3-10,12H,1-2H3,(H,22,23,25)
InChIKeyNGVHXRVAUHJPDU-UHFFFAOYSA-N
XLogP4.33
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopentyl-8-(4-methoxyphenyl)-N-(4-methylphenyl)sulfanylpurin-6-amine
CID 172597028
3-(6-tert-butyl-9-methylpurin-8-yl)benzonitrile
CID 59743879
4-[2,5-bis(4-cyanophenyl)-1-methylimidazol-4-yl]benzonitrile
CID 141483083
N-[8-(4-methoxyphenyl)-9-methylpurin-6-yl]benzamide
CID 172597021
8-(4-methoxyphenyl)-9-methylpurin-6-amine
CID 69468314
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
CID 110875226
3-[8-[(4-methylphenyl)sulfanylamino]quinolin-6-yl]oxybenzonitrile
CID 145018951
4-[[[1-methyl-5-(4-methylphenyl)imidazol-2-yl]amino]methyl]benzonitrile
CID 51362157
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
4-(1,2-dimethylimidazol-4-yl)benzonitrile
CID 59597714

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile?
The IUPAC name of 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile (CID 172597002) is 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile.
What is the SMILES notation for 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile?
The canonical SMILES for 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile is Cc1ccc(SNc2ncnc3c2nc(-c2ccc(C#N)cc2)n3C)cc1.
What is the InChIKey of 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile?
The InChIKey is NGVHXRVAUHJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-13-3-9-16(10-4-13)27-25-18-17-20(23-12-22-18)26(2)19(24-17)15-7-5-14(11-21)6-8-15/h3-10,12H,1-2H3,(H,22,23,25).
What are the key properties of 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile?
4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile has a molecular weight of 372.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-6-[(4-methylphenyl)sulfanylamino]purin-8-yl]benzonitrile is sourced from PubChem (CID 172597002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).