8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid

C104H93ClN26O4S2 — CID 159026767

IUPAC8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid
SMILESCc1ccc(-c2nc(C#N)c3nc(Cl)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C#N)c3nc(N)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C(=O)O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.Cc1ccc(-c2nc(C(N)=O)c3nc(NC4CCCCC4)n(C4CCCCC4)c3n2)cc1.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1[nH]c(=S)n2-c1ccccc1
InChIInChI=1S/C25H32N6O.C20H14ClN5.C20H16N6.C20H17N5OS.C19H14N4O2S/c1-16-12-14-17(15-13-16)23-28-20(22(26)32)21-24(30-23)31(19-10-6-3-7-11-19)25(29-21)27-18-8-4-2-5-9-18;1-12-7-9-14(10-8-12)18-23-15(11-22)17-19(25-18)26(20(21)24-17)16-6-4-3-5-13(16)2;1-12-7-9-14(10-8-12)18-23-15(11-21)17-19(25-18)26(20(22)24-17)16-6-4-3-5-13(16)2;1-12-7-9-13(10-8-12)18-22-16(15(21)11-26)17-19(24-18)25(20(27)23-17)14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)16-20-15(18(24)25)14-17(22-16)23(19(26)21-14)13-5-3-2-4-6-13/h12-15,18-19H,2-11H2,1H3,(H2,26,32)(H,27,29);3-10H,1-2H3;3-10H,1-2H3,(H2,22,24);2-10,21,26H,11H2,1H3,(H,23,27);2-10H,1H3,(H,21,26)(H,24,25)/b;;;21-15+;
InChIKeyJUJKVERISXUISW-JLBVJDFDSA-N
MW1870.65 g/mol
LogP21.29
Rot. Bonds16

About 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid

8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid (PubChem CID 159026767) has the molecular formula C104H93ClN26O4S2 and a molecular weight of 1870.65 g/mol. Its IUPAC name is 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid.

Molecular Properties

Compound Name8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid
PubChem CID159026767
Molecular FormulaC104H93ClN26O4S2
Molecular Weight1870.65 g/mol
Exact Mass1868.70
IUPAC Name8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid
SMILESCc1ccc(-c2nc(C#N)c3nc(Cl)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C#N)c3nc(N)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C(=O)O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.Cc1ccc(-c2nc(C(N)=O)c3nc(NC4CCCCC4)n(C4CCCCC4)c3n2)cc1.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1[nH]c(=S)n2-c1ccccc1
InChIInChI=1S/C25H32N6O.C20H14ClN5.C20H16N6.C20H17N5OS.C19H14N4O2S/c1-16-12-14-17(15-13-16)23-28-20(22(26)32)21-24(30-23)31(19-10-6-3-7-11-19)25(29-21)27-18-8-4-2-5-9-18;1-12-7-9-14(10-8-12)18-23-15(11-22)17-19(25-18)26(20(21)24-17)16-6-4-3-5-13(16)2;1-12-7-9-14(10-8-12)18-23-15(11-21)17-19(25-18)26(20(22)24-17)16-6-4-3-5-13(16)2;1-12-7-9-13(10-8-12)18-22-16(15(21)11-26)17-19(24-18)25(20(27)23-17)14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)16-20-15(18(24)25)14-17(22-16)23(19(26)21-14)13-5-3-2-4-6-13/h12-15,18-19H,2-11H2,1H3,(H2,26,32)(H,27,29);3-10H,1-2H3;3-10H,1-2H3,(H2,22,24);2-10,21,26H,11H2,1H3,(H,23,27);2-10H,1H3,(H,21,26)(H,24,25)/b;;;21-15+;
InChIKeyJUJKVERISXUISW-JLBVJDFDSA-N
XLogP21.29
TPSA433.90 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001870.65
LogP ≤ 521.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid?
The IUPAC name of 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid (CID 159026767) is 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid.
What is the SMILES notation for 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid?
The canonical SMILES for 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid is Cc1ccc(-c2nc(C#N)c3nc(Cl)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C#N)c3nc(N)n(-c4ccccc4C)c3n2)cc1.Cc1ccc(-c2nc(C(=O)O)c3[nH]c(=S)n(-c4ccccc4)c3n2)cc1.Cc1ccc(-c2nc(C(N)=O)c3nc(NC4CCCCC4)n(C4CCCCC4)c3n2)cc1.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1[nH]c(=S)n2-c1ccccc1.
What is the InChIKey of 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid?
The InChIKey is JUJKVERISXUISW-JLBVJDFDSA-N. The full InChI is InChI=1S/C25H32N6O.C20H14ClN5.C20H16N6.C20H17N5OS.C19H14N4O2S/c1-16-12-14-17(15-13-16)23-28-20(22(26)32)21-24(30-23)31(19-10-6-3-7-11-19)25(29-21)27-18-8-4-2-5-9-18;1-12-7-9-14(10-8-12)18-23-15(11-22)17-19(25-18)26(20(21)24-17)16-6-4-3-5-13(16)2;1-12-7-9-14(10-8-12)18-23-15(11-21)17-19(25-18)26(20(22)24-17)16-6-4-3-5-13(16)2;1-12-7-9-13(10-8-12)18-22-16(15(21)11-26)17-19(24-18)25(20(27)23-17)14-5-3-2-4-6-14;1-11-7-9-12(10-8-11)16-20-15(18(24)25)14-17(22-16)23(19(26)21-14)13-5-3-2-4-6-13/h12-15,18-19H,2-11H2,1H3,(H2,26,32)(H,27,29);3-10H,1-2H3;3-10H,1-2H3,(H2,22,24);2-10,21,26H,11H2,1H3,(H,23,27);2-10H,1H3,(H,21,26)(H,24,25)/b;;;21-15+;.
What are the key properties of 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid?
8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid has a molecular weight of 1870.65 g/mol, XLogP of 21.29, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;8-chloro-9-(2-methylphenyl)-2-(4-methylphenyl)purine-6-carbonitrile;9-cyclohexyl-8-(cyclohexylamino)-2-(4-methylphenyl)purine-6-carboxamide;6-(2-hydroxyethanimidoyl)-2-(4-methylphenyl)-9-phenyl-7H-purine-8-thione;2-(4-methylphenyl)-9-phenyl-8-sulfanylidene-7H-purine-6-carboxylic acid is sourced from PubChem (CID 159026767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).