6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid

C28H31N5O3 — CID 123254523

IUPAC6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCCOc1ccccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C28H31N5O3/c1-4-36-22-14-6-5-10-21(22)16-33-23-24(29-18(3)19-11-8-12-19)30-26(28(34)35)31-25(23)32-27(33)20-13-7-9-17(2)15-20/h5-7,9-10,13-15,18-19H,4,8,11-12,16H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeySCVFEYGYKQDRBF-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.55
Rot. Bonds9

About 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid (PubChem CID 123254523) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
PubChem CID123254523
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCCOc1ccccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C28H31N5O3/c1-4-36-22-14-6-5-10-21(22)16-33-23-24(29-18(3)19-11-8-12-19)30-26(28(34)35)31-25(23)32-27(33)20-13-7-9-17(2)15-20/h5-7,9-10,13-15,18-19H,4,8,11-12,16H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeySCVFEYGYKQDRBF-UHFFFAOYSA-N
XLogP5.55
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid
CID 118566460
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320133
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[cyclohexyl(methyl)amino]methyl]-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320150
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid (CID 123254523) is 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid is CCOc1ccccc1Cn1c(-c2cccc(C)c2)nc2nc(C(=O)O)nc(NC(C)C3CCC3)c21.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The InChIKey is SCVFEYGYKQDRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-4-36-22-14-6-5-10-21(22)16-33-23-24(29-18(3)19-11-8-12-19)30-26(28(34)35)31-25(23)32-27(33)20-13-7-9-17(2)15-20/h5-7,9-10,13-15,18-19H,4,8,11-12,16H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid is sourced from PubChem (CID 123254523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).