8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride

C18H22Cl2N6 — CID 67433936

IUPAC8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride
SMILESCCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1.Cl
InChIInChI=1S/C18H21ClN6.ClH/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19;/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23);1H
InChIKeyZLYKETWUOTZDCZ-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.55
Rot. Bonds3

About 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride

8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride (PubChem CID 67433936) has the molecular formula C18H22Cl2N6 and a molecular weight of 393.32 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride.

Molecular Properties

Compound Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride
PubChem CID67433936
Molecular FormulaC18H22Cl2N6
Molecular Weight393.32 g/mol
Exact Mass392.13
IUPAC Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride
SMILESCCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1.Cl
InChIInChI=1S/C18H21ClN6.ClH/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19;/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23);1H
InChIKeyZLYKETWUOTZDCZ-UHFFFAOYSA-N
XLogP3.55
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride?
The IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride (CID 67433936) is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride.
What is the SMILES notation for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride?
The canonical SMILES for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride is CCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1.Cl.
What is the InChIKey of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride?
The InChIKey is ZLYKETWUOTZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6.ClH/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19;/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23);1H.
What are the key properties of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride?
8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride has a molecular weight of 393.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine;hydrochloride is sourced from PubChem (CID 67433936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).