2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one

C34H45ClFN5O7 — CID 142409028

IUPAC2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNc1nc2c(nc(-c3cccc(OCCOCCOCCOCCOCCOCCCCCCCl)c3)n2Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C34H45ClFN5O7/c35-12-3-1-2-4-13-43-14-15-44-16-17-45-18-19-46-20-21-47-22-23-48-29-7-5-6-27(24-29)31-38-30-32(39-34(37)40-33(30)42)41(31)25-26-8-10-28(36)11-9-26/h5-11,24H,1-4,12-23,25H2,(H3,37,39,40,42)
InChIKeyOFPRFOKTRLLOSB-UHFFFAOYSA-N
MW690.21 g/mol
LogP4.82
Rot. Bonds25

About 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one

2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one (PubChem CID 142409028) has the molecular formula C34H45ClFN5O7 and a molecular weight of 690.21 g/mol. Its IUPAC name is 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one
PubChem CID142409028
Molecular FormulaC34H45ClFN5O7
Molecular Weight690.21 g/mol
Exact Mass689.30
IUPAC Name2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one
SMILESNc1nc2c(nc(-c3cccc(OCCOCCOCCOCCOCCOCCCCCCCl)c3)n2Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C34H45ClFN5O7/c35-12-3-1-2-4-13-43-14-15-44-16-17-45-18-19-46-20-21-47-22-23-48-29-7-5-6-27(24-29)31-38-30-32(39-34(37)40-33(30)42)41(31)25-26-8-10-28(36)11-9-26/h5-11,24H,1-4,12-23,25H2,(H3,37,39,40,42)
InChIKeyOFPRFOKTRLLOSB-UHFFFAOYSA-N
XLogP4.82
TPSA144.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one (CID 142409028) is 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one is Nc1nc2c(nc(-c3cccc(OCCOCCOCCOCCOCCOCCCCCCCl)c3)n2Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one?
The InChIKey is OFPRFOKTRLLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClFN5O7/c35-12-3-1-2-4-13-43-14-15-44-16-17-45-18-19-46-20-21-47-22-23-48-29-7-5-6-27(24-29)31-38-30-32(39-34(37)40-33(30)42)41(31)25-26-8-10-28(36)11-9-26/h5-11,24H,1-4,12-23,25H2,(H3,37,39,40,42).
What are the key properties of 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one?
2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one has a molecular weight of 690.21 g/mol, XLogP of 4.82, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-9-[(4-fluorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 142409028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).