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

C25H27F3N6O3 — CID 90325040

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCC3CC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H27F3N6O3/c1-13(16-3-2-4-16)30-19-18-20(32-21(31-19)24(36)37)33-22(23(35)29-11-14-5-6-14)34(18)12-15-7-9-17(10-8-15)25(26,27)28/h7-10,13-14,16H,2-6,11-12H2,1H3,(H,29,35)(H,36,37)(H,30,31,32)/t13-/m1/s1
InChIKeyAJWGEIMYQICPIB-CYBMUJFWSA-N
MW516.52 g/mol
LogP4.33
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325040) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325040
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCC3CC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C25H27F3N6O3/c1-13(16-3-2-4-16)30-19-18-20(32-21(31-19)24(36)37)33-22(23(35)29-11-14-5-6-14)34(18)12-15-7-9-17(10-8-15)25(26,27)28/h7-10,13-14,16H,2-6,11-12H2,1H3,(H,29,35)(H,36,37)(H,30,31,32)/t13-/m1/s1
InChIKeyAJWGEIMYQICPIB-CYBMUJFWSA-N
XLogP4.33
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325040) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NCC3CC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is AJWGEIMYQICPIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-13(16-3-2-4-16)30-19-18-20(32-21(31-19)24(36)37)33-22(23(35)29-11-14-5-6-14)34(18)12-15-7-9-17(10-8-15)25(26,27)28/h7-10,13-14,16H,2-6,11-12H2,1H3,(H,29,35)(H,36,37)(H,30,31,32)/t13-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 516.52 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(cyclopropylmethylcarbamoyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).