6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid

C28H40N6O2 — CID 123272880

IUPAC6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESC#CC1CCC(Cn2c(N3CCCCC3CC)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H40N6O2/c1-4-19-12-14-20(15-13-19)17-34-23-24(29-18(3)21-9-8-10-21)30-26(27(35)36)31-25(23)32-28(34)33-16-7-6-11-22(33)5-2/h1,18-22H,5-17H2,2-3H3,(H,35,36)(H,29,30,31)
InChIKeyMEDZNGLMCKRCDD-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.33
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 123272880) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID123272880
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC Name6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESC#CC1CCC(Cn2c(N3CCCCC3CC)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C28H40N6O2/c1-4-19-12-14-20(15-13-19)17-34-23-24(29-18(3)21-9-8-10-21)30-26(27(35)36)31-25(23)32-28(34)33-16-7-6-11-22(33)5-2/h1,18-22H,5-17H2,2-3H3,(H,35,36)(H,29,30,31)
InChIKeyMEDZNGLMCKRCDD-UHFFFAOYSA-N
XLogP5.33
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid (CID 123272880) is 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid is C#CC1CCC(Cn2c(N3CCCCC3CC)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is MEDZNGLMCKRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-4-19-12-14-20(15-13-19)17-34-23-24(29-18(3)21-9-8-10-21)30-26(27(35)36)31-25(23)32-28(34)33-16-7-6-11-22(33)5-2/h1,18-22H,5-17H2,2-3H3,(H,35,36)(H,29,30,31).
What are the key properties of 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 492.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-8-(2-ethylpiperidin-1-yl)-7-[(4-ethynylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123272880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).