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

C26H27FN6O2 — CID 53325721

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27FN6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)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,34,35)(H2,28,30,31,32)
InChIKeyPHWLWAYICOGHJY-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.45
Rot. Bonds8

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

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (PubChem CID 53325721) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
PubChem CID53325721
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H27FN6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)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,34,35)(H2,28,30,31,32)
InChIKeyPHWLWAYICOGHJY-UHFFFAOYSA-N
XLogP5.45
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (CID 53325721) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The InChIKey is PHWLWAYICOGHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c27-20-10-12-21(13-11-20)30-24-23-25(33(16-29-23)15-22(34)35)32-26(31-24)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,34,35)(H2,28,30,31,32).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid has a molecular weight of 474.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is sourced from PubChem (CID 53325721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).