9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine

C22H19Cl3N6 — CID 25190879

IUPAC9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine
SMILESCN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3
InChIKeyQMTPGEKECKOWFW-UHFFFAOYSA-N
MW473.80 g/mol
LogP5.19
Rot. Bonds3

About 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine (PubChem CID 25190879) has the molecular formula C22H19Cl3N6 and a molecular weight of 473.80 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine.

Molecular Properties

Compound Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine
PubChem CID25190879
Molecular FormulaC22H19Cl3N6
Molecular Weight473.80 g/mol
Exact Mass472.07
IUPAC Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine
SMILESCN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3
InChIKeyQMTPGEKECKOWFW-UHFFFAOYSA-N
XLogP5.19
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine?
The IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine (CID 25190879) is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine.
What is the SMILES notation for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine?
The canonical SMILES for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine is CN1CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine?
The InChIKey is QMTPGEKECKOWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine?
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine has a molecular weight of 473.80 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)purine is sourced from PubChem (CID 25190879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).