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

C23H19Cl2N5O2 — CID 90318278

IUPAC8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC2CC2)c2c(n1)nc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N5O2/c24-16-8-6-14(7-9-16)12-30-18-19(26-11-13-4-5-13)27-21(23(31)32)28-20(18)29-22(30)15-2-1-3-17(25)10-15/h1-3,6-10,13H,4-5,11-12H2,(H,31,32)(H,26,27,28)
InChIKeyRZFJXKIXRONUMI-UHFFFAOYSA-N
MW468.34 g/mol
LogP5.37
Rot. Bonds7

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

8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid (PubChem CID 90318278) has the molecular formula C23H19Cl2N5O2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
PubChem CID90318278
Molecular FormulaC23H19Cl2N5O2
Molecular Weight468.34 g/mol
Exact Mass467.09
IUPAC Name8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC2CC2)c2c(n1)nc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N5O2/c24-16-8-6-14(7-9-16)12-30-18-19(26-11-13-4-5-13)27-21(23(31)32)28-20(18)29-22(30)15-2-1-3-17(25)10-15/h1-3,6-10,13H,4-5,11-12H2,(H,31,32)(H,26,27,28)
InChIKeyRZFJXKIXRONUMI-UHFFFAOYSA-N
XLogP5.37
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.37
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-(cyclopropylmethylamino)purine-2-carboxylic acid?
The IUPAC name of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid (CID 90318278) is 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid.
What is the SMILES notation for 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid?
The canonical SMILES for 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid is O=C(O)c1nc(NCC2CC2)c2c(n1)nc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid?
The InChIKey is RZFJXKIXRONUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2/c24-16-8-6-14(7-9-16)12-30-18-19(26-11-13-4-5-13)27-21(23(31)32)28-20(18)29-22(30)15-2-1-3-17(25)10-15/h1-3,6-10,13H,4-5,11-12H2,(H,31,32)(H,26,27,28).
What are the key properties of 8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid?
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid has a molecular weight of 468.34 g/mol, XLogP of 5.37, 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-(cyclopropylmethylamino)purine-2-carboxylic acid is sourced from PubChem (CID 90318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).