2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride

C20H27Cl2N7 — CID 67446835

IUPAC2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCN)CC1.Cl
InChIInChI=1S/C20H26ClN7.ClH/c1-3-26-10-12-27(13-11-26)19-17-20(24-14(2)23-19)28(9-8-22)18(25-17)15-6-4-5-7-16(15)21;/h4-7H,3,8-13,22H2,1-2H3;1H
InChIKeyCKLGPIMMBUYYDC-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.98
Rot. Bonds5

About 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride

2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride (PubChem CID 67446835) has the molecular formula C20H27Cl2N7 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
PubChem CID67446835
Molecular FormulaC20H27Cl2N7
Molecular Weight436.39 g/mol
Exact Mass435.17
IUPAC Name2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCN)CC1.Cl
InChIInChI=1S/C20H26ClN7.ClH/c1-3-26-10-12-27(13-11-26)19-17-20(24-14(2)23-19)28(9-8-22)18(25-17)15-6-4-5-7-16(15)21;/h4-7H,3,8-13,22H2,1-2H3;1H
InChIKeyCKLGPIMMBUYYDC-UHFFFAOYSA-N
XLogP2.98
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride (CID 67446835) is 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride is CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCN)CC1.Cl.
What is the InChIKey of 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride?
The InChIKey is CKLGPIMMBUYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7.ClH/c1-3-26-10-12-27(13-11-26)19-17-20(24-14(2)23-19)28(9-8-22)18(25-17)15-6-4-5-7-16(15)21;/h4-7H,3,8-13,22H2,1-2H3;1H.
What are the key properties of 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride?
2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride has a molecular weight of 436.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpurin-9-yl]ethanamine;hydrochloride is sourced from PubChem (CID 67446835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).