7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride

C22H22Cl2N6O5 — CID 171151048

About 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride (PubChem CID 171151048) has the molecular formula C22H22Cl2N6O5 and a molecular weight of 521.36 g/mol. Its IUPAC name is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
• PubChem CID: 171151048
• Molecular Formula: C22H22Cl2N6O5
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.10
• IUPAC Name: 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1O)n2CC(O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C22H21ClN6O5.ClH/c1-28-19-18(20(32)26-22(28)33)29(11-15(30)12-34-16-8-6-14(23)7-9-16)21(25-19)27-24-10-13-4-2-3-5-17(13)31;/h2-10,15,30-31H,11-12H2,1H3,(H,25,27)(H,26,32,33);1H
• InChIKey: CIALQYVZISTZRM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 146.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride?

The IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride (CID 171151048) is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride.

What is the SMILES notation for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride?

The canonical SMILES for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1ccccc1O)n2CC(O)COc1ccc(Cl)cc1.

What is the InChIKey of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride?

The InChIKey is CIALQYVZISTZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O5.ClH/c1-28-19-18(20(32)26-22(28)33)29(11-15(30)12-34-16-8-6-14(23)7-9-16)21(25-19)27-24-10-13-4-2-3-5-17(13)31;/h2-10,15,30-31H,11-12H2,1H3,(H,25,27)(H,26,32,33);1H.

What are the key properties of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride?

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride has a molecular weight of 521.36 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 171151048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).