2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone

C25H25ClN6O4 — CID 151657240

IUPAC2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc3nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncc3[nH]2)cc1OC
InChIInChI=1S/C25H25ClN6O4/c1-34-20-8-3-16(13-21(20)35-2)23-28-19-14-27-25(30-24(19)29-23)32-11-9-31(10-12-32)22(33)15-36-18-6-4-17(26)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,28,29,30)
InChIKeyQVTOXYVNSQMBSD-UHFFFAOYSA-N
MW508.97 g/mol
LogP3.42
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone (PubChem CID 151657240) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone
PubChem CID151657240
Molecular FormulaC25H25ClN6O4
Molecular Weight508.97 g/mol
Exact Mass508.16
IUPAC Name2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc3nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncc3[nH]2)cc1OC
InChIInChI=1S/C25H25ClN6O4/c1-34-20-8-3-16(13-21(20)35-2)23-28-19-14-27-25(30-24(19)29-23)32-11-9-31(10-12-32)22(33)15-36-18-6-4-17(26)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,28,29,30)
InChIKeyQVTOXYVNSQMBSD-UHFFFAOYSA-N
XLogP3.42
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 50841077
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-methylpyrido[3,4-b]pyrazin-3-one
CID 53194609
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone (CID 151657240) is 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone is COc1ccc(-c2nc3nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncc3[nH]2)cc1OC.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is QVTOXYVNSQMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-34-20-8-3-16(13-21(20)35-2)23-28-19-14-27-25(30-24(19)29-23)32-11-9-31(10-12-32)22(33)15-36-18-6-4-17(26)5-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,28,29,30).
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 508.97 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[8-(3,4-dimethoxyphenyl)-7H-purin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 151657240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).