6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid

C28H37N5O2 — CID 123824384

IUPAC6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCCC1CCC(Cn2c(-c3cccc(C)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H37N5O2/c1-4-19-11-13-20(14-12-19)16-33-23-24(29-18(3)21-8-6-9-21)30-26(28(34)35)31-25(23)32-27(33)22-10-5-7-17(2)15-22/h5,7,10,15,18-21H,4,6,8-9,11-14,16H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyRYYBXFJOHUNUBR-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.32
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid (PubChem CID 123824384) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
PubChem CID123824384
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCCC1CCC(Cn2c(-c3cccc(C)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H37N5O2/c1-4-19-11-13-20(14-12-19)16-33-23-24(29-18(3)21-8-6-9-21)30-26(28(34)35)31-25(23)32-27(33)22-10-5-7-17(2)15-22/h5,7,10,15,18-21H,4,6,8-9,11-14,16H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyRYYBXFJOHUNUBR-UHFFFAOYSA-N
XLogP6.32
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123254523
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
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-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 134467858
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid (CID 123824384) is 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid is CCC1CCC(Cn2c(-c3cccc(C)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
The InChIKey is RYYBXFJOHUNUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-4-19-11-13-20(14-12-19)16-33-23-24(29-18(3)21-8-6-9-21)30-26(28(34)35)31-25(23)32-27(33)22-10-5-7-17(2)15-22/h5,7,10,15,18-21H,4,6,8-9,11-14,16H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid has a molecular weight of 475.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid is sourced from PubChem (CID 123824384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).