6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid

C14H19N5O2 — CID 134468688

IUPAC6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid
SMILESCc1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1C
InChIInChI=1S/C14H19N5O2/c1-7(9-5-4-6-9)15-11-10-12(16-8(2)19(10)3)18-13(17-11)14(20)21/h7,9H,4-6H2,1-3H3,(H,20,21)(H,15,17,18)
InChIKeyFCNXHRNSZGTZKJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.97
Rot. Bonds4

About 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid

6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid (PubChem CID 134468688) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid
PubChem CID134468688
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid
SMILESCc1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1C
InChIInChI=1S/C14H19N5O2/c1-7(9-5-4-6-9)15-11-10-12(16-8(2)19(10)3)18-13(17-11)14(20)21/h7,9H,4-6H2,1-3H3,(H,20,21)(H,15,17,18)
InChIKeyFCNXHRNSZGTZKJ-UHFFFAOYSA-N
XLogP1.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
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-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid (CID 134468688) is 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid is Cc1nc2nc(C(=O)O)nc(NC(C)C3CCC3)c2n1C.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid?
The InChIKey is FCNXHRNSZGTZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-7(9-5-4-6-9)15-11-10-12(16-8(2)19(10)3)18-13(17-11)14(20)21/h7,9H,4-6H2,1-3H3,(H,20,21)(H,15,17,18).
What are the key properties of 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7,8-dimethylpurine-2-carboxylic acid is sourced from PubChem (CID 134468688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).