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

C21H17F2N5O3 — CID 164627102

IUPACmethyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIInChI=1S/C21H17F2N5O3/c1-31-18(29)7-4-12-2-5-14(6-3-12)28-11-25-17-10-24-21(27-20(17)28)26-13-8-15(22)19(30)16(23)9-13/h2-3,5-6,8-11,30H,4,7H2,1H3,(H,24,26,27)
InChIKeyDKBLAYGVRVTXEZ-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.65
Rot. Bonds6

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

methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate (PubChem CID 164627102) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate
PubChem CID164627102
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Namemethyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIInChI=1S/C21H17F2N5O3/c1-31-18(29)7-4-12-2-5-14(6-3-12)28-11-25-17-10-24-21(27-20(17)28)26-13-8-15(22)19(30)16(23)9-13/h2-3,5-6,8-11,30H,4,7H2,1H3,(H,24,26,27)
InChIKeyDKBLAYGVRVTXEZ-UHFFFAOYSA-N
XLogP3.65
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.65
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 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate (CID 164627102) is methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1.
What is the InChIKey of methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate?
The InChIKey is DKBLAYGVRVTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-31-18(29)7-4-12-2-5-14(6-3-12)28-11-25-17-10-24-21(27-20(17)28)26-13-8-15(22)19(30)16(23)9-13/h2-3,5-6,8-11,30H,4,7H2,1H3,(H,24,26,27).
What are the key properties of methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate?
methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate has a molecular weight of 425.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(3,5-difluoro-4-hydroxyanilino)purin-9-yl]phenyl]propanoate is sourced from PubChem (CID 164627102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).