6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C27H26F3N5O4 — CID 123702224

IUPAC6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCOc1cc(OC)cc(-c2nc3nc(C(=O)O)nc(NC(C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3N5O4/c1-14(16-6-7-16)31-22-21-23(33-24(32-22)26(36)37)34-25(17-10-19(38-2)12-20(11-17)39-3)35(21)13-15-4-8-18(9-5-15)27(28,29)30/h4-5,8-12,14,16H,6-7,13H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyJZFCMFMOYMYTEC-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.49
Rot. Bonds9

About 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 123702224) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID123702224
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCOc1cc(OC)cc(-c2nc3nc(C(=O)O)nc(NC(C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3N5O4/c1-14(16-6-7-16)31-22-21-23(33-24(32-22)26(36)37)34-25(17-10-19(38-2)12-20(11-17)39-3)35(21)13-15-4-8-18(9-5-15)27(28,29)30/h4-5,8-12,14,16H,6-7,13H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyJZFCMFMOYMYTEC-UHFFFAOYSA-N
XLogP5.49
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Related Compounds

8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 137283613
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320133
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467580
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 123702224) is 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is COc1cc(OC)cc(-c2nc3nc(C(=O)O)nc(NC(C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is JZFCMFMOYMYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-14(16-6-7-16)31-22-21-23(33-24(32-22)26(36)37)34-25(17-10-19(38-2)12-20(11-17)39-3)35(21)13-15-4-8-18(9-5-15)27(28,29)30/h4-5,8-12,14,16H,6-7,13H2,1-3H3,(H,36,37)(H,31,32,33).
What are the key properties of 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 541.53 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123702224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).