[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate

C39H36N6O4 — CID 102383764

IUPAC[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OCCCCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36N6O4/c40-25-28-6-8-29(9-7-28)30-10-16-33(17-11-30)47-23-3-1-5-36(46)49-35-20-14-32(15-21-35)31-12-18-34(19-13-31)48-24-4-2-22-45-27-44-37-38(41)42-26-43-39(37)45/h6-21,26-27H,1-5,22-24H2,(H2,41,42,43)
InChIKeyLRCNBPDWTNEZBE-UHFFFAOYSA-N
MW652.76 g/mol
LogP7.63
Rot. Bonds15

About [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate

[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate (PubChem CID 102383764) has the molecular formula C39H36N6O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate.

Molecular Properties

Compound Name[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
PubChem CID102383764
Molecular FormulaC39H36N6O4
Molecular Weight652.76 g/mol
Exact Mass652.28
IUPAC Name[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
SMILESN#Cc1ccc(-c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OCCCCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36N6O4/c40-25-28-6-8-29(9-7-28)30-10-16-33(17-11-30)47-23-3-1-5-36(46)49-35-20-14-32(15-21-35)31-12-18-34(19-13-31)48-24-4-2-22-45-27-44-37-38(41)42-26-43-39(37)45/h6-21,26-27H,1-5,22-24H2,(H2,41,42,43)
InChIKeyLRCNBPDWTNEZBE-UHFFFAOYSA-N
XLogP7.63
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate?
The IUPAC name of [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate (CID 102383764) is [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate.
What is the SMILES notation for [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate?
The canonical SMILES for [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate is N#Cc1ccc(-c2ccc(OCCCCC(=O)Oc3ccc(-c4ccc(OCCCCn5cnc6c(N)ncnc65)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate?
The InChIKey is LRCNBPDWTNEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O4/c40-25-28-6-8-29(9-7-28)30-10-16-33(17-11-30)47-23-3-1-5-36(46)49-35-20-14-32(15-21-35)31-12-18-34(19-13-31)48-24-4-2-22-45-27-44-37-38(41)42-26-43-39(37)45/h6-21,26-27H,1-5,22-24H2,(H2,41,42,43).
What are the key properties of [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate?
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate has a molecular weight of 652.76 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate is sourced from PubChem (CID 102383764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).