6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H25F3N4O3 — CID 90318715

IUPAC6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3N4O3/c1-15-5-3-8-19(13-15)24-32-22-21(34(24)14-17-9-11-20(12-10-17)27(28,29)30)25(33-23(31-22)26(35)36)37-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H,35,36)
InChIKeyNJQNBWQRXZSFKH-UHFFFAOYSA-N
MW510.52 g/mol
LogP6.13
Rot. Bonds7

About 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318715) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318715
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F3N4O3/c1-15-5-3-8-19(13-15)24-32-22-21(34(24)14-17-9-11-20(12-10-17)27(28,29)30)25(33-23(31-22)26(35)36)37-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H,35,36)
InChIKeyNJQNBWQRXZSFKH-UHFFFAOYSA-N
XLogP6.13
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318715) is 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(OC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is NJQNBWQRXZSFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-15-5-3-8-19(13-15)24-32-22-21(34(24)14-17-9-11-20(12-10-17)27(28,29)30)25(33-23(31-22)26(35)36)37-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H,35,36).
What are the key properties of 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).