8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine

C21H27ClN6O — CID 58459093

IUPAC8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1
InChIInChI=1S/C21H27ClN6O/c1-4-26-9-11-27(12-10-26)20-18-21(24-15(2)23-20)28(13-14-29-3)19(25-18)16-7-5-6-8-17(16)22/h5-8H,4,9-14H2,1-3H3
InChIKeyPGLQQTONBSEQOX-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.24
Rot. Bonds6

About 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine

8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine (PubChem CID 58459093) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine
PubChem CID58459093
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1
InChIInChI=1S/C21H27ClN6O/c1-4-26-9-11-27(12-10-26)20-18-21(24-15(2)23-20)28(13-14-29-3)19(25-18)16-7-5-6-8-17(16)22/h5-8H,4,9-14H2,1-3H3
InChIKeyPGLQQTONBSEQOX-UHFFFAOYSA-N
XLogP3.24
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine?
The IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine (CID 58459093) is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine.
What is the SMILES notation for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine?
The canonical SMILES for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine is CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine?
The InChIKey is PGLQQTONBSEQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-4-26-9-11-27(12-10-26)20-18-21(24-15(2)23-20)28(13-14-29-3)19(25-18)16-7-5-6-8-17(16)22/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine?
8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine has a molecular weight of 414.94 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(2-methoxyethyl)-2-methylpurine is sourced from PubChem (CID 58459093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).