8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine

C26H26Cl2N4O2 — CID 171791551

IUPAC8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCCCCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C26H26Cl2N4O2/c1-3-4-12-33-19-8-9-20(21(28)14-19)23-31-22-24(29-16-30-25(22)34-26(2)10-11-26)32(23)15-17-6-5-7-18(27)13-17/h5-9,13-14,16H,3-4,10-12,15H2,1-2H3
InChIKeyWHXGENHSKVGXGZ-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.96
Rot. Bonds9

About 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine

8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine (PubChem CID 171791551) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine.

Molecular Properties

Compound Name8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
PubChem CID171791551
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine
SMILESCCCCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C26H26Cl2N4O2/c1-3-4-12-33-19-8-9-20(21(28)14-19)23-31-22-24(29-16-30-25(22)34-26(2)10-11-26)32(23)15-17-6-5-7-18(27)13-17/h5-9,13-14,16H,3-4,10-12,15H2,1-2H3
InChIKeyWHXGENHSKVGXGZ-UHFFFAOYSA-N
XLogP6.96
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The IUPAC name of 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine (CID 171791551) is 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine.
What is the SMILES notation for 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The canonical SMILES for 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine is CCCCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
The InChIKey is WHXGENHSKVGXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-3-4-12-33-19-8-9-20(21(28)14-19)23-31-22-24(29-16-30-25(22)34-26(2)10-11-26)32(23)15-17-6-5-7-18(27)13-17/h5-9,13-14,16H,3-4,10-12,15H2,1-2H3.
What are the key properties of 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine?
8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine has a molecular weight of 497.43 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butoxy-2-chlorophenyl)-9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurine is sourced from PubChem (CID 171791551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).