6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H28F3N5O3 — CID 90318290

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(Oc1ccccc1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N5O3/c1-16(19-7-6-8-19)32-23-22-24(34-25(33-23)27(37)38)35-26(17(2)39-21-9-4-3-5-10-21)36(22)15-18-11-13-20(14-12-18)28(29,30)31/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,37,38)(H,32,33,34)/t16-,17?/m1/s1
InChIKeyCGQLGNZYOZCOAG-TZHYSIJRSA-N
MW539.56 g/mol
LogP6.33
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318290) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318290
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(Oc1ccccc1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N5O3/c1-16(19-7-6-8-19)32-23-22-24(34-25(33-23)27(37)38)35-26(17(2)39-21-9-4-3-5-10-21)36(22)15-18-11-13-20(14-12-18)28(29,30)31/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,37,38)(H,32,33,34)/t16-,17?/m1/s1
InChIKeyCGQLGNZYOZCOAG-TZHYSIJRSA-N
XLogP6.33
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318290) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(Oc1ccccc1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is CGQLGNZYOZCOAG-TZHYSIJRSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-16(19-7-6-8-19)32-23-22-24(34-25(33-23)27(37)38)35-26(17(2)39-21-9-4-3-5-10-21)36(22)15-18-11-13-20(14-12-18)28(29,30)31/h3-5,9-14,16-17,19H,6-8,15H2,1-2H3,(H,37,38)(H,32,33,34)/t16-,17?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).