8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid

C24H21Cl2N5O2 — CID 90318765

IUPAC8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12)C1CC1
InChIInChI=1S/C24H21Cl2N5O2/c1-13(15-7-8-15)27-20-19-21(29-22(28-20)24(32)33)30-23(16-3-2-4-18(26)11-16)31(19)12-14-5-9-17(25)10-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3,(H,32,33)(H,27,28,29)/t13-/m1/s1
InChIKeyJYDQRAAQTMSBNB-CYBMUJFWSA-N
MW482.37 g/mol
LogP5.76
Rot. Bonds7

About 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid

8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid (PubChem CID 90318765) has the molecular formula C24H21Cl2N5O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
PubChem CID90318765
Molecular FormulaC24H21Cl2N5O2
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Name8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12)C1CC1
InChIInChI=1S/C24H21Cl2N5O2/c1-13(15-7-8-15)27-20-19-21(29-22(28-20)24(32)33)30-23(16-3-2-4-18(26)11-16)31(19)12-14-5-9-17(25)10-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3,(H,32,33)(H,27,28,29)/t13-/m1/s1
InChIKeyJYDQRAAQTMSBNB-CYBMUJFWSA-N
XLogP5.76
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
CID 90318278
7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
CID 123184347
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-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198
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
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 137283613
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

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid?
The IUPAC name of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid (CID 90318765) is 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid.
What is the SMILES notation for 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid?
The canonical SMILES for 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(Cl)c3)n(Cc3ccc(Cl)cc3)c12)C1CC1.
What is the InChIKey of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid?
The InChIKey is JYDQRAAQTMSBNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2/c1-13(15-7-8-15)27-20-19-21(29-22(28-20)24(32)33)30-23(16-3-2-4-18(26)11-16)31(19)12-14-5-9-17(25)10-6-14/h2-6,9-11,13,15H,7-8,12H2,1H3,(H,32,33)(H,27,28,29)/t13-/m1/s1.
What are the key properties of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid?
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid has a molecular weight of 482.37 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid is sourced from PubChem (CID 90318765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).