6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C28H28F3N5O2 — CID 90320133

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H28F3N5O2/c1-15-6-4-9-21(16(15)2)26-35-24-22(36(26)14-18-10-12-20(13-11-18)28(29,30)31)23(33-25(34-24)27(37)38)32-17(3)19-7-5-8-19/h4,6,9-13,17,19H,5,7-8,14H2,1-3H3,(H,37,38)(H,32,33,34)/t17-/m1/s1
InChIKeyIFIJIGUWZHHALH-QGZVFWFLSA-N
MW523.56 g/mol
LogP6.48
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90320133) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90320133
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H28F3N5O2/c1-15-6-4-9-21(16(15)2)26-35-24-22(36(26)14-18-10-12-20(13-11-18)28(29,30)31)23(33-25(34-24)27(37)38)32-17(3)19-7-5-8-19/h4,6,9-13,17,19H,5,7-8,14H2,1-3H3,(H,37,38)(H,32,33,34)/t17-/m1/s1
InChIKeyIFIJIGUWZHHALH-QGZVFWFLSA-N
XLogP6.48
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90320133) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is IFIJIGUWZHHALH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-15-6-4-9-21(16(15)2)26-35-24-22(36(26)14-18-10-12-20(13-11-18)28(29,30)31)23(33-25(34-24)27(37)38)32-17(3)19-7-5-8-19/h4,6,9-13,17,19H,5,7-8,14H2,1-3H3,(H,37,38)(H,32,33,34)/t17-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 523.56 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).