7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine

C29H34ClN5 — CID 134467982

IUPAC7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine
SMILESCCCC(Nc1nc(C)nc2nc(-c3cccc(CC)c3)n(Cc3ccc(Cl)cc3)c12)C1CCC1
InChIInChI=1S/C29H34ClN5/c1-4-8-25(22-10-7-11-22)33-27-26-28(32-19(3)31-27)34-29(23-12-6-9-20(5-2)17-23)35(26)18-21-13-15-24(30)16-14-21/h6,9,12-17,22,25H,4-5,7-8,10-11,18H2,1-3H3,(H,31,32,33)
InChIKeyZNJCCLRKVXEKNG-UHFFFAOYSA-N
MW488.08 g/mol
LogP7.45
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine

7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine (PubChem CID 134467982) has the molecular formula C29H34ClN5 and a molecular weight of 488.08 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine
PubChem CID134467982
Molecular FormulaC29H34ClN5
Molecular Weight488.08 g/mol
Exact Mass487.25
IUPAC Name7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine
SMILESCCCC(Nc1nc(C)nc2nc(-c3cccc(CC)c3)n(Cc3ccc(Cl)cc3)c12)C1CCC1
InChIInChI=1S/C29H34ClN5/c1-4-8-25(22-10-7-11-22)33-27-26-28(32-19(3)31-27)34-29(23-12-6-9-20(5-2)17-23)35(26)18-21-13-15-24(30)16-14-21/h6,9,12-17,22,25H,4-5,7-8,10-11,18H2,1-3H3,(H,31,32,33)
InChIKeyZNJCCLRKVXEKNG-UHFFFAOYSA-N
XLogP7.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyclobutylbutyl)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 134467513
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633
7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde
CID 144678061
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]methanol
CID 123802045
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
CID 90318278
methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate
CID 90318637
(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
CID 90318257

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine (CID 134467982) is 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine is CCCC(Nc1nc(C)nc2nc(-c3cccc(CC)c3)n(Cc3ccc(Cl)cc3)c12)C1CCC1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine?
The InChIKey is ZNJCCLRKVXEKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5/c1-4-8-25(22-10-7-11-22)33-27-26-28(32-19(3)31-27)34-29(23-12-6-9-20(5-2)17-23)35(26)18-21-13-15-24(30)16-14-21/h6,9,12-17,22,25H,4-5,7-8,10-11,18H2,1-3H3,(H,31,32,33).
What are the key properties of 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine?
7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine has a molecular weight of 488.08 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-N-(1-cyclobutylbutyl)-8-(3-ethylphenyl)-2-methylpurin-6-amine is sourced from PubChem (CID 134467982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).