4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine

C99H92Br3Cl5N38O12 — CID 159331518

About 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine

4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine (PubChem CID 159331518) has the molecular formula C99H92Br3Cl5N38O12 and a molecular weight of 2423.06 g/mol. Its IUPAC name is 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine.

Molecular Properties

• Compound Name: 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine
• PubChem CID: 159331518
• Molecular Formula: C99H92Br3Cl5N38O12
• Molecular Weight: 2423.06 g/mol
• Exact Mass: 2416.37
• IUPAC Name: 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine
• SMILES: BrBr.C.COCCOc1nc(N)c2nc(Br)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C(=O)OC)cc3)c2n1.COCCOc1nc(N)c2ncn(Cc3ccc(C#N)cc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.N#Cc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.N#Cc1ccc(Cn2cnc3c(N)nc(Cl)nc32)cc1
• InChI: InChI=1S/C18H21N5O5.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4.CH4.Br2/c1-25-8-9-28-17-21-14(19)13-15(22-17)23(18(20-13)27-3)10-11-4-6-12(7-5-11)16(24)26-2;1-24-7-8-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-11(9-18)4-6-12;1-24-6-7-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-10(8-18)3-5-11;1-23-6-7-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-11(8-17)3-5-12;14-11-10-12(19-13(15)18-11)20(7-17-10)6-9-3-1-8(5-16)2-4-9;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-8(5-15)2-4-9;6-3-2-4(9-1-8-2)11-5(7)10-3;;1-2/h4-7H,8-10H2,1-3H3,(H2,19,21,22);3-6H,7-8,10H2,1-2H3,(H2,19,21,22);2-5H,6-7,9H2,1H3,(H2,19,21,22);2-5,10H,6-7,9H2,1H3,(H2,18,20,21);1-4,7H,6H2;1-4,7H,6H2,(H2,16,18,19);1H,(H,8,9,10,11);1H4
• InChIKey: LFAGCGUHFBHXML-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 683.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 49
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.06
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine?

The IUPAC name of 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine (CID 159331518) is 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine.

What is the SMILES notation for 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine?

The canonical SMILES for 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine is BrBr.C.COCCOc1nc(N)c2nc(Br)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C(=O)OC)cc3)c2n1.COCCOc1nc(N)c2ncn(Cc3ccc(C#N)cc3)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.N#Cc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.N#Cc1ccc(Cn2cnc3c(N)nc(Cl)nc32)cc1.

What is the InChIKey of 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine?

The InChIKey is LFAGCGUHFBHXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4.CH4.Br2/c1-25-8-9-28-17-21-14(19)13-15(22-17)23(18(20-13)27-3)10-11-4-6-12(7-5-11)16(24)26-2;1-24-7-8-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-11(9-18)4-6-12;1-24-6-7-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-10(8-18)3-5-11;1-23-6-7-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-11(8-17)3-5-12;14-11-10-12(19-13(15)18-11)20(7-17-10)6-9-3-1-8(5-16)2-4-9;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-8(5-15)2-4-9;6-3-2-4(9-1-8-2)11-5(7)10-3;;1-2/h4-7H,8-10H2,1-3H3,(H2,19,21,22);3-6H,7-8,10H2,1-2H3,(H2,19,21,22);2-5H,6-7,9H2,1H3,(H2,19,21,22);2-5,10H,6-7,9H2,1H3,(H2,18,20,21);1-4,7H,6H2;1-4,7H,6H2,(H2,16,18,19);1H,(H,8,9,10,11);1H4;.

What are the key properties of 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine?

4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine has a molecular weight of 2423.06 g/mol, XLogP of 15.13, 31 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;methane;methyl 4-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate;molecular bromine is sourced from PubChem (CID 159331518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).