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

C28H29F3N6O3 — CID 90325071

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H29F3N6O3/c1-16(18-8-5-9-18)32-23-22-24(35-25(34-23)26(39)40)36-27(33-21(15-38)19-6-3-2-4-7-19)37(22)14-17-10-12-20(13-11-17)28(29,30)31/h2-4,6-7,10-13,16,18,21,38H,5,8-9,14-15H2,1H3,(H,39,40)(H2,32,33,34,35,36)/t16-,21+/m1/s1
InChIKeyVUCORYCZTBOMBO-IERDGZPVSA-N
MW554.57 g/mol
LogP5.34
Rot. Bonds10

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90325071) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90325071
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C28H29F3N6O3/c1-16(18-8-5-9-18)32-23-22-24(35-25(34-23)26(39)40)36-27(33-21(15-38)19-6-3-2-4-7-19)37(22)14-17-10-12-20(13-11-17)28(29,30)31/h2-4,6-7,10-13,16,18,21,38H,5,8-9,14-15H2,1H3,(H,39,40)(H2,32,33,34,35,36)/t16-,21+/m1/s1
InChIKeyVUCORYCZTBOMBO-IERDGZPVSA-N
XLogP5.34
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90325071) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is VUCORYCZTBOMBO-IERDGZPVSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-16(18-8-5-9-18)32-23-22-24(35-25(34-23)26(39)40)36-27(33-21(15-38)19-6-3-2-4-7-19)37(22)14-17-10-12-20(13-11-17)28(29,30)31/h2-4,6-7,10-13,16,18,21,38H,5,8-9,14-15H2,1H3,(H,39,40)(H2,32,33,34,35,36)/t16-,21+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 554.57 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).