2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone

C23H21ClN6O3 — CID 136711763

IUPAC2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2ncnc3nc(-c4ccc(O)c(O)c4)[nH]c23)CC1
InChIInChI=1S/C23H21ClN6O3/c24-16-4-2-1-3-14(16)12-19(33)29-7-9-30(10-8-29)23-20-22(25-13-26-23)28-21(27-20)15-5-6-17(31)18(32)11-15/h1-6,11,13,31-32H,7-10,12H2,(H,25,26,27,28)
InChIKeyIGXFSOHUBFTCFH-UHFFFAOYSA-N
MW464.91 g/mol
LogP2.98
Rot. Bonds4

About 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone (PubChem CID 136711763) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone
PubChem CID136711763
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2ncnc3nc(-c4ccc(O)c(O)c4)[nH]c23)CC1
InChIInChI=1S/C23H21ClN6O3/c24-16-4-2-1-3-14(16)12-19(33)29-7-9-30(10-8-29)23-20-22(25-13-26-23)28-21(27-20)15-5-6-17(31)18(32)11-15/h1-6,11,13,31-32H,7-10,12H2,(H,25,26,27,28)
InChIKeyIGXFSOHUBFTCFH-UHFFFAOYSA-N
XLogP2.98
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone 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 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone (CID 136711763) is 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCN(c2ncnc3nc(-c4ccc(O)c(O)c4)[nH]c23)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is IGXFSOHUBFTCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c24-16-4-2-1-3-14(16)12-19(33)29-7-9-30(10-8-29)23-20-22(25-13-26-23)28-21(27-20)15-5-6-17(31)18(32)11-15/h1-6,11,13,31-32H,7-10,12H2,(H,25,26,27,28).
What are the key properties of 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 464.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[8-(3,4-dihydroxyphenyl)-7H-purin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 136711763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).