3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile

C82H74BrClN30O6 — CID 159472226

IUPAC3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile
SMILESCOc1nc2c(N)nc(OC3CCC3)nc2n1Cc1cccc(C#N)c1.N#Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2c(Br)nc3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(OC4CCC4)nc32)c1
InChIInChI=1S/C18H18N6O2.C17H15BrN6O.C17H16N6O2.C17H16N6O.C13H9ClN6/c1-25-18-21-14-15(20)22-17(26-13-6-3-7-13)23-16(14)24(18)10-12-5-2-4-11(8-12)9-19;18-16-21-13-14(20)22-17(25-12-5-2-6-12)23-15(13)24(16)9-11-4-1-3-10(7-11)8-19;18-8-10-3-1-4-11(7-10)9-23-15-13(20-17(23)24)14(19)21-16(22-15)25-12-5-2-6-12;18-8-11-3-1-4-12(7-11)9-23-10-20-14-15(19)21-17(22-16(14)23)24-13-5-2-6-13;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h2,4-5,8,13H,3,6-7,10H2,1H3,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H,20,24)(H2,19,21,22);1,3-4,7,10,13H,2,5-6,9H2,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19)
InChIKeyLVYHGWILUINQCQ-UHFFFAOYSA-N
MW1691.05 g/mol
LogP11.09
Rot. Bonds19

About 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile

3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile (PubChem CID 159472226) has the molecular formula C82H74BrClN30O6 and a molecular weight of 1691.05 g/mol. Its IUPAC name is 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile
PubChem CID159472226
Molecular FormulaC82H74BrClN30O6
Molecular Weight1691.05 g/mol
Exact Mass1688.53
IUPAC Name3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile
SMILESCOc1nc2c(N)nc(OC3CCC3)nc2n1Cc1cccc(C#N)c1.N#Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2c(Br)nc3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(OC4CCC4)nc32)c1
InChIInChI=1S/C18H18N6O2.C17H15BrN6O.C17H16N6O2.C17H16N6O.C13H9ClN6/c1-25-18-21-14-15(20)22-17(26-13-6-3-7-13)23-16(14)24(18)10-12-5-2-4-11(8-12)9-19;18-16-21-13-14(20)22-17(25-12-5-2-6-12)23-15(13)24(16)9-11-4-1-3-10(7-11)8-19;18-8-10-3-1-4-11(7-10)9-23-15-13(20-17(23)24)14(19)21-16(22-15)25-12-5-2-6-12;18-8-11-3-1-4-12(7-11)9-23-10-20-14-15(19)21-17(22-16(14)23)24-13-5-2-6-13;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h2,4-5,8,13H,3,6-7,10H2,1H3,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H,20,24)(H2,19,21,22);1,3-4,7,10,13H,2,5-6,9H2,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19)
InChIKeyLVYHGWILUINQCQ-UHFFFAOYSA-N
XLogP11.09
TPSA533.17 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.05
LogP ≤ 511.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile 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
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-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] propan-2-yl carbonate;6-amino-7-ethyl-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-butoxy-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine
CID 158210247
3-[[6-amino-8-bromo-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-methoxypurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(4-hydroxybutoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(4-hydroxybutoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;4-[(6-amino-7H-purin-2-yl)oxy]butan-1-ol;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
CID 158753195
3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;bis(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 158772697
6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
CID 158776603

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile (CID 159472226) is 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile is COc1nc2c(N)nc(OC3CCC3)nc2n1Cc1cccc(C#N)c1.N#Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2c(Br)nc3c(N)nc(OC4CCC4)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.N#Cc1cccc(Cn2cnc3c(N)nc(OC4CCC4)nc32)c1.
What is the InChIKey of 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile?
The InChIKey is LVYHGWILUINQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2.C17H15BrN6O.C17H16N6O2.C17H16N6O.C13H9ClN6/c1-25-18-21-14-15(20)22-17(26-13-6-3-7-13)23-16(14)24(18)10-12-5-2-4-11(8-12)9-19;18-16-21-13-14(20)22-17(25-12-5-2-6-12)23-15(13)24(16)9-11-4-1-3-10(7-11)8-19;18-8-10-3-1-4-11(7-10)9-23-15-13(20-17(23)24)14(19)21-16(22-15)25-12-5-2-6-12;18-8-11-3-1-4-12(7-11)9-23-10-20-14-15(19)21-17(22-16(14)23)24-13-5-2-6-13;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h2,4-5,8,13H,3,6-7,10H2,1H3,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H2,20,22,23);1,3-4,7,12H,2,5-6,9H2,(H,20,24)(H2,19,21,22);1,3-4,7,10,13H,2,5-6,9H2,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19).
What are the key properties of 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile?
3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile has a molecular weight of 1691.05 g/mol, XLogP of 11.09, 19 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-8-bromo-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-methoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxy-8-oxo-7H-purin-9-yl)methyl]benzonitrile;3-[(6-amino-2-cyclobutyloxypurin-9-yl)methyl]benzonitrile is sourced from PubChem (CID 159472226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).