2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate

C87H84BCl3N14O12 — CID 159054181

IUPAC2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(O)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Cl)nc4c3ncn4C)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1O.Cn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C29H24N6O3.C22H19ClN4O3.C16H16O3.C14H21BO3.C6H4Cl2N4/c1-17-13-22(20-7-9-21(10-8-20)28(36)37-4)14-18(2)25(17)38-27-24-26(35(3)16-31-24)33-29(34-27)32-23-11-5-19(15-30)6-12-23;1-12-9-16(14-5-7-15(8-6-14)21(28)29-4)10-13(2)18(12)30-20-17-19(25-22(23)26-20)27(3)11-24-17;1-10-8-14(9-11(2)15(10)17)12-4-6-13(7-5-12)16(18)19-3;1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-12-2-9-3-4(7)10-6(8)11-5(3)12/h5-14,16H,1-4H3,(H,32,33,34);5-11H,1-4H3;4-9,17H,1-3H3;7-8,16H,1-6H3;2H,1H3
InChIKeyJXQMYQIHSUMYHY-UHFFFAOYSA-N
MW1634.89 g/mol
LogP18.16
Rot. Bonds13

About 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate

2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate (PubChem CID 159054181) has the molecular formula C87H84BCl3N14O12 and a molecular weight of 1634.89 g/mol. Its IUPAC name is 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate.

Molecular Properties

Compound Name2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate
PubChem CID159054181
Molecular FormulaC87H84BCl3N14O12
Molecular Weight1634.89 g/mol
Exact Mass1632.56
IUPAC Name2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)c(O)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Cl)nc4c3ncn4C)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1O.Cn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C29H24N6O3.C22H19ClN4O3.C16H16O3.C14H21BO3.C6H4Cl2N4/c1-17-13-22(20-7-9-21(10-8-20)28(36)37-4)14-18(2)25(17)38-27-24-26(35(3)16-31-24)33-29(34-27)32-23-11-5-19(15-30)6-12-23;1-12-9-16(14-5-7-15(8-6-14)21(28)29-4)10-13(2)18(12)30-20-17-19(25-22(23)26-20)27(3)11-24-17;1-10-8-14(9-11(2)15(10)17)12-4-6-13(7-5-12)16(18)19-3;1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-12-2-9-3-4(7)10-6(8)11-5(3)12/h5-14,16H,1-4H3,(H,32,33,34);5-11H,1-4H3;4-9,17H,1-3H3;7-8,16H,1-6H3;2H,1H3
InChIKeyJXQMYQIHSUMYHY-UHFFFAOYSA-N
XLogP18.16
TPSA322.90 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.89
LogP ≤ 518.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate with MolForge

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Related Compounds

methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
CID 89173015
4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide
CID 160500421
4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine
CID 158028665
4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
CID 159204414
3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
CID 176513773
3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 176514138
ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 70937527
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[4-[4-[4-(azetidine-1-carbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxamide;methyl 5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 158355807
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate?
The IUPAC name of 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate (CID 159054181) is 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate.
What is the SMILES notation for 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate?
The canonical SMILES for 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate is COC(=O)c1ccc(-c2cc(C)c(O)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Cl)nc4c3ncn4C)c(C)c2)cc1.COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4c3ncn4C)c(C)c2)cc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1O.Cn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate?
The InChIKey is JXQMYQIHSUMYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3.C22H19ClN4O3.C16H16O3.C14H21BO3.C6H4Cl2N4/c1-17-13-22(20-7-9-21(10-8-20)28(36)37-4)14-18(2)25(17)38-27-24-26(35(3)16-31-24)33-29(34-27)32-23-11-5-19(15-30)6-12-23;1-12-9-16(14-5-7-15(8-6-14)21(28)29-4)10-13(2)18(12)30-20-17-19(25-22(23)26-20)27(3)11-24-17;1-10-8-14(9-11(2)15(10)17)12-4-6-13(7-5-12)16(18)19-3;1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15;1-12-2-9-3-4(7)10-6(8)11-5(3)12/h5-14,16H,1-4H3,(H,32,33,34);5-11H,1-4H3;4-9,17H,1-3H3;7-8,16H,1-6H3;2H,1H3.
What are the key properties of 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate?
2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate has a molecular weight of 1634.89 g/mol, XLogP of 18.16, 13 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate is sourced from PubChem (CID 159054181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).