methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate

C22H19F2N5O3 — CID 164617336

IUPACmethyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIInChI=1S/C22H19F2N5O3/c1-32-19(30)4-2-3-13-5-7-15(8-6-13)29-12-26-18-11-25-22(28-21(18)29)27-14-9-16(23)20(31)17(24)10-14/h5-12,31H,2-4H2,1H3,(H,25,27,28)
InChIKeyVRKGHNSJGKKFFV-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.04
Rot. Bonds7

About methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate

methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate (PubChem CID 164617336) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate
PubChem CID164617336
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Namemethyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIInChI=1S/C22H19F2N5O3/c1-32-19(30)4-2-3-13-5-7-15(8-6-13)29-12-26-18-11-25-22(28-21(18)29)27-14-9-16(23)20(31)17(24)10-14/h5-12,31H,2-4H2,1H3,(H,25,27,28)
InChIKeyVRKGHNSJGKKFFV-UHFFFAOYSA-N
XLogP4.04
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate (CID 164617336) is methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate is COC(=O)CCCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1.
What is the InChIKey of methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate?
The InChIKey is VRKGHNSJGKKFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-32-19(30)4-2-3-13-5-7-15(8-6-13)29-12-26-18-11-25-22(28-21(18)29)27-14-9-16(23)20(31)17(24)10-14/h5-12,31H,2-4H2,1H3,(H,25,27,28).
What are the key properties of methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate?
methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate has a molecular weight of 439.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]butanoate is sourced from PubChem (CID 164617336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).