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

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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).