6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H27F3N6O3 — CID 123577078

IUPAC6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCOc1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N6O3/c1-3-39-19-11-12-31-20(13-19)25-35-23-21(36(25)14-16-7-9-18(10-8-16)27(28,29)30)22(33-24(34-23)26(37)38)32-15(2)17-5-4-6-17/h7-13,15,17H,3-6,14H2,1-2H3,(H,37,38)(H,32,33,34)
InChIKeyZEIYUEZIAGJZMB-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.65
Rot. Bonds9

About 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123577078) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID123577078
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCOc1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N6O3/c1-3-39-19-11-12-31-20(13-19)25-35-23-21(36(25)14-16-7-9-18(10-8-16)27(28,29)30)22(33-24(34-23)26(37)38)32-15(2)17-5-4-6-17/h7-13,15,17H,3-6,14H2,1-2H3,(H,37,38)(H,32,33,34)
InChIKeyZEIYUEZIAGJZMB-UHFFFAOYSA-N
XLogP5.65
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123577078) is 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCOc1ccnc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is ZEIYUEZIAGJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-3-39-19-11-12-31-20(13-19)25-35-23-21(36(25)14-16-7-9-18(10-8-16)27(28,29)30)22(33-24(34-23)26(37)38)32-15(2)17-5-4-6-17/h7-13,15,17H,3-6,14H2,1-2H3,(H,37,38)(H,32,33,34).
What are the key properties of 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 540.55 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-8-(4-ethoxy-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123577078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).