2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid

C26H26FN5O3 — CID 53322972

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26FN5O3/c27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31)
InChIKeyZVACWKIJINCDIT-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.50
Rot. Bonds8

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid (PubChem CID 53322972) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
PubChem CID53322972
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26FN5O3/c27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31)
InChIKeyZVACWKIJINCDIT-UHFFFAOYSA-N
XLogP5.50
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid (CID 53322972) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
The InChIKey is ZVACWKIJINCDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c27-20-10-12-21(13-11-20)35-25-23-24(32(16-29-23)15-22(33)34)30-26(31-25)28-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,16,18H,1-5,14-15H2,(H,33,34)(H,28,30,31).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid has a molecular weight of 475.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 53322972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).