3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

C83H86Br2N30O12 — CID 158932483

IUPAC3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
SMILESCCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1
InChIInChI=1S/C18H20N6O3.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13)
InChIKeyJJFWNWZGKAEFJR-UHFFFAOYSA-N
MW1855.61 g/mol
LogP8.39
Rot. Bonds31

About 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (PubChem CID 158932483) has the molecular formula C83H86Br2N30O12 and a molecular weight of 1855.61 g/mol. Its IUPAC name is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.

Molecular Properties

Compound Name3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
PubChem CID158932483
Molecular FormulaC83H86Br2N30O12
Molecular Weight1855.61 g/mol
Exact Mass1852.54
IUPAC Name3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
SMILESCCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1
InChIInChI=1S/C18H20N6O3.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13)
InChIKeyJJFWNWZGKAEFJR-UHFFFAOYSA-N
XLogP8.39
TPSA588.55 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001855.61
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine with MolForge

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Related Compounds

6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 157865107
6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 158445677
6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 159734914
3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzaldehyde;6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;bis(3-(bromomethyl)benzaldehyde);3-(bromomethyl)benzonitrile;bis(2-butoxy-8-methoxy-7H-purin-6-amine);deuterio(fluoro)methane;methane;2,2,2-trifluoroacetaldehyde
CID 160505862
1-[[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl]pyridin-2-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-9-[[3-(bromomethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine;1H-pyridin-2-one;hydrate
CID 157573806
6-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-[[(1-hydroxycyclohexyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(cyclobutylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-6-amine
CID 157597822
6-Amino-2-butoxy-7-(cyclopropylmethyl)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;6-amino-2-butoxy-7-prop-2-enyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(cyclobutylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-6-amine
CID 157717431
6-amino-9-[[3-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;9-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-8-methylpurin-6-amine;methane
CID 157767519
5-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-2-fluorobenzonitrile;6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;5-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-2-fluorobenzonitrile;8-bromo-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine;5-(bromomethyl)-2-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
CID 157797371
6-amino-2-butoxy-7-ethyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(2-cyclopropylethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 157865655
6-amino-9-(3-bromopropyl)-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propyl]-7H-purin-8-one;9-(3-bromopropyl)-2-butoxy-8-methoxypurin-6-amine;2-butoxy-8-methoxy-7H-purin-6-amine;1-[(4-methylphenyl)methyl]piperazine
CID 158140234
potassium;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-ethoxyphosphinic acid;1-bromo-3-(bromomethyl)benzene;9-[(3-bromophenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine;diethoxy(oxo)phosphanium;9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine;hydride;2-(2-methoxyethoxy)-7H-purin-6-amine
CID 158177205

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?
The IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (CID 158932483) is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.
What is the SMILES notation for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?
The canonical SMILES for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1.
What is the InChIKey of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?
The InChIKey is JJFWNWZGKAEFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13).
What are the key properties of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?
3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine has a molecular weight of 1855.61 g/mol, XLogP of 8.39, 31 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is sourced from PubChem (CID 158932483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).