8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane

C98H94Br4Cl6FN27O14 — CID 158776663

About 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane

8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane (PubChem CID 158776663) has the molecular formula C98H94Br4Cl6FN27O14 and a molecular weight of 2426.34 g/mol. Its IUPAC name is 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane
• PubChem CID: 158776663
• Molecular Formula: C98H94Br4Cl6FN27O14
• Molecular Weight: 2426.34 g/mol
• Exact Mass: 2418.24
• IUPAC Name: 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane
• SMILES: CC(C)(C)OC(=O)n1ccc2c(Cl)c(CCl)ccc21.Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3cc[nH]c3c1)c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3ccn(C(=O)OC(C)(C)C)c3c1)c(=O)n2C.Cn1ccc2c(Cl)cc(Cn3c(=O)c4c(nc(Br)n4C)n(C)c3=O)cc21.Cn1ccc2c(Cl)cc(Cn3c(=O)c4c(nc(Nc5ccncc5)n4C)n(C)c3=O)cc21.[2H]CF
• InChI: InChI=1S/C22H20ClN7O2.C21H21BrClN5O4.C17H15BrClN5O2.C16H13BrClN5O2.C14H15Cl2NO2.C7H7BrN4O2.CH3F/c1-27-9-6-15-16(23)10-13(11-17(15)27)12-30-20(31)18-19(29(3)22(30)32)26-21(28(18)2)25-14-4-7-24-8-5-14;1-21(2,3)32-20(31)27-7-6-12-13(23)8-11(9-14(12)27)10-28-17(29)15-16(26(5)19(28)30)24-18(22)25(15)4;1-21-5-4-10-11(19)6-9(7-12(10)21)8-24-15(25)13-14(23(3)17(24)26)20-16(18)22(13)2;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-5-10(18)9-3-4-19-11(9)6-8;1-14(2,3)19-13(18)17-7-6-10-11(17)5-4-9(8-15)12(10)16;1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13;1-2/h4-11H,12H2,1-3H3,(H,24,25,26);6-9H,10H2,1-5H3;4-7H,8H2,1-3H3;3-6,19H,7H2,1-2H3;4-7H,8H2,1-3H3;1-2H3,(H,10,13,14);1H3/i;;;;;;1D
• InChIKey: IQOAHGNWAKTKON-YHUGICHZSA-N
• XLogP: 16.30
• TPSA: 432.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 11
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2426.34
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane?

The IUPAC name of 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane (CID 158776663) is 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane.

What is the SMILES notation for 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane?

The canonical SMILES for 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane is CC(C)(C)OC(=O)n1ccc2c(Cl)c(CCl)ccc21.Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3cc[nH]c3c1)c(=O)n2C.Cn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3ccn(C(=O)OC(C)(C)C)c3c1)c(=O)n2C.Cn1ccc2c(Cl)cc(Cn3c(=O)c4c(nc(Br)n4C)n(C)c3=O)cc21.Cn1ccc2c(Cl)cc(Cn3c(=O)c4c(nc(Nc5ccncc5)n4C)n(C)c3=O)cc21.[2H]CF.

What is the InChIKey of 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane?

The InChIKey is IQOAHGNWAKTKON-YHUGICHZSA-N. The full InChI is InChI=1S/C22H20ClN7O2.C21H21BrClN5O4.C17H15BrClN5O2.C16H13BrClN5O2.C14H15Cl2NO2.C7H7BrN4O2.CH3F/c1-27-9-6-15-16(23)10-13(11-17(15)27)12-30-20(31)18-19(29(3)22(30)32)26-21(28(18)2)25-14-4-7-24-8-5-14;1-21(2,3)32-20(31)27-7-6-12-13(23)8-11(9-14(12)27)10-28-17(29)15-16(26(5)19(28)30)24-18(22)25(15)4;1-21-5-4-10-11(19)6-9(7-12(10)21)8-24-15(25)13-14(23(3)17(24)26)20-16(18)22(13)2;1-21-12-13(20-15(21)17)22(2)16(25)23(14(12)24)7-8-5-10(18)9-3-4-19-11(9)6-8;1-14(2,3)19-13(18)17-7-6-10-11(17)5-4-9(8-15)12(10)16;1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13;1-2/h4-11H,12H2,1-3H3,(H,24,25,26);6-9H,10H2,1-5H3;4-7H,8H2,1-3H3;3-6,19H,7H2,1-2H3;4-7H,8H2,1-3H3;1-2H3,(H,10,13,14);1H3/i;;;;;;1D.

What are the key properties of 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane?

8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane has a molecular weight of 2426.34 g/mol, XLogP of 16.30, 11 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethylpurine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-5-(chloromethyl)indole-1-carboxylate;1-[(4-chloro-1-methylindol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione;deuterio(fluoro)methane is sourced from PubChem (CID 158776663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).