5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol

C21H15FN6O2 — CID 24905308

IUPAC5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
SMILESNc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIInChI=1S/C21H15FN6O2/c22-14-7-6-13(8-15(14)29)19-17-20(23)24-10-25-21(17)28(27-19)9-16-18(26-11-30-16)12-4-2-1-3-5-12/h1-8,10-11,29H,9H2,(H2,23,24,25)
InChIKeyICPHLXAHKNXIGM-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.62
Rot. Bonds4

About 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol

5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol (PubChem CID 24905308) has the molecular formula C21H15FN6O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
PubChem CID24905308
Molecular FormulaC21H15FN6O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
SMILESNc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIInChI=1S/C21H15FN6O2/c22-14-7-6-13(8-15(14)29)19-17-20(23)24-10-25-21(17)28(27-19)9-16-18(26-11-30-16)12-4-2-1-3-5-12/h1-8,10-11,29H,9H2,(H2,23,24,25)
InChIKeyICPHLXAHKNXIGM-UHFFFAOYSA-N
XLogP3.62
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The IUPAC name of 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol (CID 24905308) is 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol.
What is the SMILES notation for 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The canonical SMILES for 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol is Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1.
What is the InChIKey of 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
The InChIKey is ICPHLXAHKNXIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2/c22-14-7-6-13(8-15(14)29)19-17-20(23)24-10-25-21(17)28(27-19)9-16-18(26-11-30-16)12-4-2-1-3-5-12/h1-8,10-11,29H,9H2,(H2,23,24,25).
What are the key properties of 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol?
5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol has a molecular weight of 402.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol is sourced from PubChem (CID 24905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).