6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C26H23F3N4O3 — CID 90317868

IUPAC6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N4O3/c1-15-4-2-7-18(12-15)23-31-21-20(33(23)13-16-8-10-19(11-9-16)26(27,28)29)24(32-22(30-21)25(34)35)36-14-17-5-3-6-17/h2,4,7-12,17H,3,5-6,13-14H2,1H3,(H,34,35)
InChIKeyKWPWXXWXCTUXRU-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.75
Rot. Bonds7

About 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317868) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317868
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H23F3N4O3/c1-15-4-2-7-18(12-15)23-31-21-20(33(23)13-16-8-10-19(11-9-16)26(27,28)29)24(32-22(30-21)25(34)35)36-14-17-5-3-6-17/h2,4,7-12,17H,3,5-6,13-14H2,1H3,(H,34,35)
InChIKeyKWPWXXWXCTUXRU-UHFFFAOYSA-N
XLogP5.75
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 77847369
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CID 77847633
CID 77847633
CID 77847634
CID 77847634
CID 77847711
CID 77847711
CID 77847712
CID 77847712
CID 90317626
CID 90317626
CID 90317665
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CID 90317728
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CID 90318033
CID 90318033

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317868) is 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(OCC4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is KWPWXXWXCTUXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-15-4-2-7-18(12-15)23-31-21-20(33(23)13-16-8-10-19(11-9-16)26(27,28)29)24(32-22(30-21)25(34)35)36-14-17-5-3-6-17/h2,4,7-12,17H,3,5-6,13-14H2,1H3,(H,34,35).
What are the key properties of 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 496.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclobutylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).