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

C47H34Br2Cl5N21O2 — CID 161355041

IUPAC4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
SMILESBrBr.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
InChIInChI=1S/C16H16N6O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4.Br2/c1-23-6-7-24-16-20-14(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/h2-5,10H,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);
InChIKeyVOKTUWQXFYKTPL-UHFFFAOYSA-N
MW1262.01 g/mol
LogP9.74
Rot. Bonds10

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

4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine (PubChem CID 161355041) has the molecular formula C47H34Br2Cl5N21O2 and a molecular weight of 1262.01 g/mol. Its IUPAC name is 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine.

Molecular Properties

Compound Name4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
PubChem CID161355041
Molecular FormulaC47H34Br2Cl5N21O2
Molecular Weight1262.01 g/mol
Exact Mass1257.00
IUPAC Name4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
SMILESBrBr.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
InChIInChI=1S/C16H16N6O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4.Br2/c1-23-6-7-24-16-20-14(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/h2-5,10H,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);
InChIKeyVOKTUWQXFYKTPL-UHFFFAOYSA-N
XLogP9.74
TPSA327.13 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.01
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine with MolForge

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Related Compounds

2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
CID 159749441
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
2-(cyclopropylmethoxy)-9-[[4-[(dimethylamino)methyl]phenyl]methyl]purin-6-amine
CID 138700891
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
CID 159412447
CID 159412447
9-ethyl-2-(2-phenylethoxy)purin-6-amine
CID 18440387
N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
CID 160748443
2,6-dichloro-7H-purine
CID 10750289

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine?
The IUPAC name of 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine (CID 161355041) is 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine.
What is the SMILES notation for 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine?
The canonical SMILES for 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine is BrBr.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-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine?
The InChIKey is VOKTUWQXFYKTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2.C13H7Cl2N5.C13H9ClN6.C5H2Cl2N4.Br2/c1-23-6-7-24-16-20-14(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/h2-5,10H,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);.
What are the key properties of 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine?
4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine has a molecular weight of 1262.01 g/mol, XLogP of 9.74, 10 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine is sourced from PubChem (CID 161355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).