8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine

C23H31ClN6O2 — CID 58459090

IUPAC8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1
InChIInChI=1S/C23H31ClN6O2/c1-5-28-10-12-29(13-11-28)22-20-23(26-16(2)25-22)30(17(14-31-3)15-32-4)21(27-20)18-8-6-7-9-19(18)24/h6-9,17H,5,10-15H2,1-4H3
InChIKeyRNIPCZJSAUJLLI-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.43
Rot. Bonds8

About 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine

8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine (PubChem CID 58459090) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine
PubChem CID58459090
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine
SMILESCCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1
InChIInChI=1S/C23H31ClN6O2/c1-5-28-10-12-29(13-11-28)22-20-23(26-16(2)25-22)30(17(14-31-3)15-32-4)21(27-20)18-8-6-7-9-19(18)24/h6-9,17H,5,10-15H2,1-4H3
InChIKeyRNIPCZJSAUJLLI-UHFFFAOYSA-N
XLogP3.43
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine?
The IUPAC name of 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine (CID 58459090) is 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine.
What is the SMILES notation for 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine?
The canonical SMILES for 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine is CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C(COC)COC)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine?
The InChIKey is RNIPCZJSAUJLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-5-28-10-12-29(13-11-28)22-20-23(26-16(2)25-22)30(17(14-31-3)15-32-4)21(27-20)18-8-6-7-9-19(18)24/h6-9,17H,5,10-15H2,1-4H3.
What are the key properties of 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine?
8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine has a molecular weight of 458.99 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-(1,3-dimethoxypropan-2-yl)-6-(4-ethylpiperazin-1-yl)-2-methylpurine is sourced from PubChem (CID 58459090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).