6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

C16H15F2N5O2 — CID 44517636

IUPAC6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESFc1ccc(Oc2ncc3c(NC4CCOCC4)n[nH]c3n2)c(F)c1
InChIInChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKeyLOAPRHLXCJAODL-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.01
Rot. Bonds4

About 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine

6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 44517636) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID44517636
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESFc1ccc(Oc2ncc3c(NC4CCOCC4)n[nH]c3n2)c(F)c1
InChIInChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
InChIKeyLOAPRHLXCJAODL-UHFFFAOYSA-N
XLogP3.01
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 44517636) is 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is Fc1ccc(Oc2ncc3c(NC4CCOCC4)n[nH]c3n2)c(F)c1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is LOAPRHLXCJAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23).
What are the key properties of 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 347.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 44517636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).