7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid

C28H30ClN5O2 — CID 123399869

IUPAC7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCCCC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H30ClN5O2/c1-17-7-6-10-21(15-17)27-33-25-23(34(27)16-19-11-13-22(29)14-12-19)24(31-26(32-25)28(35)36)30-18(2)20-8-4-3-5-9-20/h6-7,10-15,18,20H,3-5,8-9,16H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyLIJXUXAESBVPDC-UHFFFAOYSA-N
MW504.03 g/mol
LogP6.58
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid

7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid (PubChem CID 123399869) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
PubChem CID123399869
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
SMILESCc1cccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCCCC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H30ClN5O2/c1-17-7-6-10-21(15-17)27-33-25-23(34(27)16-19-11-13-22(29)14-12-19)24(31-26(32-25)28(35)36)30-18(2)20-8-4-3-5-9-20/h6-7,10-15,18,20H,3-5,8-9,16H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyLIJXUXAESBVPDC-UHFFFAOYSA-N
XLogP6.58
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123254523
7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
CID 123184347
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-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320133
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
CID 90318278
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid (CID 123399869) is 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid is Cc1cccc(-c2nc3nc(C(=O)O)nc(NC(C)C4CCCCC4)c3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid?
The InChIKey is LIJXUXAESBVPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-17-7-6-10-21(15-17)27-33-25-23(34(27)16-19-11-13-22(29)14-12-19)24(31-26(32-25)28(35)36)30-18(2)20-8-4-3-5-9-20/h6-7,10-15,18,20H,3-5,8-9,16H2,1-2H3,(H,35,36)(H,30,31,32).
What are the key properties of 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid?
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid has a molecular weight of 504.03 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid is sourced from PubChem (CID 123399869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).