6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C20H29N5O2 — CID 123265243

IUPAC6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2cnc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C20H29N5O2/c1-12-6-8-14(9-7-12)10-25-11-21-17-16(25)18(24-19(23-17)20(26)27)22-13(2)15-4-3-5-15/h11-15H,3-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyYHQMOLZVYNQBNN-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.95
Rot. Bonds6

About 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 123265243) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID123265243
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2cnc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C20H29N5O2/c1-12-6-8-14(9-7-12)10-25-11-21-17-16(25)18(24-19(23-17)20(26)27)22-13(2)15-4-3-5-15/h11-15H,3-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyYHQMOLZVYNQBNN-UHFFFAOYSA-N
XLogP3.95
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid with MolForge

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Related Compounds

2-(6-(cyclohexylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317800
2-(6-morpholino-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320437
2-(6-(isobutylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53322971
2-(6-(cyclopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324420
2-(6-(butyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317801
2-(6-(isopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320436
2-(6-(isopropylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324248
2-(6-(ethyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324421
2-(6-(allylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324422
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,2-dimethylpropyl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90317654
6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1,4-dimethylpiperidin-2-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90319228

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 123265243) is 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2cnc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is YHQMOLZVYNQBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-12-6-8-14(9-7-12)10-25-11-21-17-16(25)18(24-19(23-17)20(26)27)22-13(2)15-4-3-5-15/h11-15H,3-10H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 371.49 g/mol, XLogP of 3.95, 6 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-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123265243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).