1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol

C20H15F2N5O2 — CID 89146369

IUPAC1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(OC)c(-c2[nH]nc3nc(Nc4ccc(F)cc4F)ncc23)c1
InChIInChI=1S/C20H15F2N5O2/c1-10(28)11-3-6-17(29-2)13(7-11)18-14-9-23-20(25-19(14)27-26-18)24-16-5-4-12(21)8-15(16)22/h3-9,28H,1H2,2H3,(H2,23,24,25,26,27)
InChIKeyPSRRHQFEHNKQBO-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.58
Rot. Bonds5

About 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol

1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol (PubChem CID 89146369) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol.

Molecular Properties

Compound Name1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol
PubChem CID89146369
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol
SMILESC=C(O)c1ccc(OC)c(-c2[nH]nc3nc(Nc4ccc(F)cc4F)ncc23)c1
InChIInChI=1S/C20H15F2N5O2/c1-10(28)11-3-6-17(29-2)13(7-11)18-14-9-23-20(25-19(14)27-26-18)24-16-5-4-12(21)8-15(16)22/h3-9,28H,1H2,2H3,(H2,23,24,25,26,27)
InChIKeyPSRRHQFEHNKQBO-UHFFFAOYSA-N
XLogP4.58
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol?
The IUPAC name of 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol (CID 89146369) is 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol.
What is the SMILES notation for 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol?
The canonical SMILES for 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol is C=C(O)c1ccc(OC)c(-c2[nH]nc3nc(Nc4ccc(F)cc4F)ncc23)c1.
What is the InChIKey of 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol?
The InChIKey is PSRRHQFEHNKQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c1-10(28)11-3-6-17(29-2)13(7-11)18-14-9-23-20(25-19(14)27-26-18)24-16-5-4-12(21)8-15(16)22/h3-9,28H,1H2,2H3,(H2,23,24,25,26,27).
What are the key properties of 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol?
1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol has a molecular weight of 395.37 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]ethenol is sourced from PubChem (CID 89146369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).