6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C28H27F4N5O3 — CID 90318277

IUPAC6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(OCCC4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1
InChIInChI=1S/C28H27F4N5O3/c1-15(2)18-8-10-33-21(13-18)25-35-23-22(37(25)14-17-6-7-19(20(29)12-17)28(30,31)32)26(36-24(34-23)27(38)39)40-11-9-16-4-3-5-16/h6-8,10,12-13,15-16H,3-5,9,11,14H2,1-2H3,(H,38,39)
InChIKeyJXQNCBXWJZVPRA-UHFFFAOYSA-N
MW557.55 g/mol
LogP6.49
Rot. Bonds9

About 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90318277) has the molecular formula C28H27F4N5O3 and a molecular weight of 557.55 g/mol. Its IUPAC name is 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90318277
Molecular FormulaC28H27F4N5O3
Molecular Weight557.55 g/mol
Exact Mass557.21
IUPAC Name6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(OCCC4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1
InChIInChI=1S/C28H27F4N5O3/c1-15(2)18-8-10-33-21(13-18)25-35-23-22(37(25)14-17-6-7-19(20(29)12-17)28(30,31)32)26(36-24(34-23)27(38)39)40-11-9-16-4-3-5-16/h6-8,10,12-13,15-16H,3-5,9,11,14H2,1-2H3,(H,38,39)
InChIKeyJXQNCBXWJZVPRA-UHFFFAOYSA-N
XLogP6.49
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90318277) is 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(OCCC4CCC4)c3n2Cc2ccc(C(F)(F)F)c(F)c2)c1.
What is the InChIKey of 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is JXQNCBXWJZVPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O3/c1-15(2)18-8-10-33-21(13-18)25-35-23-22(37(25)14-17-6-7-19(20(29)12-17)28(30,31)32)26(36-24(34-23)27(38)39)40-11-9-16-4-3-5-16/h6-8,10,12-13,15-16H,3-5,9,11,14H2,1-2H3,(H,38,39).
What are the key properties of 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 557.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylethoxy)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90318277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).