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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile

C80H66BrCl6N31O9 — CID 158388727

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile (PubChem CID 158388727) has the molecular formula C80H66BrCl6N31O9 and a molecular weight of 1898.24 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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile.

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
• PubChem CID: 158388727
• Molecular Formula: C80H66BrCl6N31O9
• Molecular Weight: 1898.24 g/mol
• Exact Mass: 1893.30
• 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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
• SMILES: COCCOc1nc(Cl)c2ncn(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(Br)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C(=O)O)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/C17H19N5O5.C16H15BrN6O2.C16H14ClN5O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4/c1-25-7-8-27-16-20-13(18)12-14(21-16)22(17(19-12)26-2)9-10-3-5-11(6-4-10)15(23)24;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(17)13-15(21-16)22(10-19-13)9-12-4-2-11(8-18)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/h3-6H,7-9H2,1-2H3,(H,23,24)(H2,18,20,21);2-5H,6-7,9H2,1H3,(H2,19,21,22);2-5,10H,6-7,9H2,1H3;1-4,7H,6H2;1-4,7H,6H2,(H2,16,18,19);1H,(H,8,9,10,11)
• InChIKey: GWRIXUKFEPZGKU-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 547.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.24
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile?

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile (CID 158388727) 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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile.

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile?

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile is COCCOc1nc(Cl)c2ncn(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(Br)n(Cc3ccc(C#N)cc3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3ccc(C(=O)O)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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile?

The InChIKey is GWRIXUKFEPZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5.C16H15BrN6O2.C16H14ClN5O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4/c1-25-7-8-27-16-20-13(18)12-14(21-16)22(17(19-12)26-2)9-10-3-5-11(6-4-10)15(23)24;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(17)13-15(21-16)22(10-19-13)9-12-4-2-11(8-18)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/h3-6H,7-9H2,1-2H3,(H,23,24)(H2,18,20,21);2-5H,6-7,9H2,1H3,(H2,19,21,22);2-5,10H,6-7,9H2,1H3;1-4,7H,6H2;1-4,7H,6H2,(H2,16,18,19);1H,(H,8,9,10,11).

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile?

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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile has a molecular weight of 1898.24 g/mol, XLogP of 12.42, 24 rotatable bonds, 5 hydrogen bond donors, and 38 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-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;4-[[6-chloro-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile is sourced from PubChem (CID 158388727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).