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

C27H28FN5O3 — CID 144677946

IUPAC6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
SMILESCOc1ccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C27H28FN5O3/c1-15-7-9-17(10-8-15)14-33-22-23(29-16(2)18-5-4-6-18)30-25(27(34)35)31-24(22)32-26(33)20-12-11-19(36-3)13-21(20)28/h7-13,16,18H,4-6,14H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyMUJAJFVHKCRHKC-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.30
Rot. Bonds8

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

6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid (PubChem CID 144677946) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
PubChem CID144677946
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
SMILESCOc1ccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C27H28FN5O3/c1-15-7-9-17(10-8-15)14-33-22-23(29-16(2)18-5-4-6-18)30-25(27(34)35)31-24(22)32-26(33)20-12-11-19(36-3)13-21(20)28/h7-13,16,18H,4-6,14H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyMUJAJFVHKCRHKC-UHFFFAOYSA-N
XLogP5.30
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid (CID 144677946) is 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid is COc1ccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C)cc2)c(F)c1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid?
The InChIKey is MUJAJFVHKCRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-15-7-9-17(10-8-15)14-33-22-23(29-16(2)18-5-4-6-18)30-25(27(34)35)31-24(22)32-26(33)20-12-11-19(36-3)13-21(20)28/h7-13,16,18H,4-6,14H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 5.30, 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-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 144677946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).