8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C29H30F3N5O3 — CID 90318113

IUPAC8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(NCCC3CC(C)C3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3N5O3/c1-16-4-9-22(40-3)21(14-16)27-36-25-23(37(27)15-18-5-7-20(8-6-18)29(30,31)32)24(34-26(35-25)28(38)39)33-11-10-19-12-17(2)13-19/h4-9,14,17,19H,10-13,15H2,1-3H3,(H,38,39)(H,33,34,35)
InChIKeyADGJNHXDVLMXQJ-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.42
Rot. Bonds9

About 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90318113) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90318113
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCOc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(NCCC3CC(C)C3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3N5O3/c1-16-4-9-22(40-3)21(14-16)27-36-25-23(37(27)15-18-5-7-20(8-6-18)29(30,31)32)24(34-26(35-25)28(38)39)33-11-10-19-12-17(2)13-19/h4-9,14,17,19H,10-13,15H2,1-3H3,(H,38,39)(H,33,34,35)
InChIKeyADGJNHXDVLMXQJ-UHFFFAOYSA-N
XLogP6.42
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Related Compounds

6-(cyclopropylmethylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318037
6-(benzylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317904
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
CID 90318095
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90317877
6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318430
6-[(2-methylcyclopentyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318011
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224
methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318367
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
CID 123475355
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 137283613
6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317665
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90318113) is 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is COc1ccc(C)cc1-c1nc2nc(C(=O)O)nc(NCCC3CC(C)C3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is ADGJNHXDVLMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-16-4-9-22(40-3)21(14-16)27-36-25-23(37(27)15-18-5-7-20(8-6-18)29(30,31)32)24(34-26(35-25)28(38)39)33-11-10-19-12-17(2)13-19/h4-9,14,17,19H,10-13,15H2,1-3H3,(H,38,39)(H,33,34,35).
What are the key properties of 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 553.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90318113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).