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

C22H19ClFN5O2 — CID 59813042

IUPAC3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccccc1Oc1nc(NC2CCOCC2)c2c(-c3ccccc3Cl)[nH]nc2n1
InChIInChI=1S/C22H19ClFN5O2/c23-15-6-2-1-5-14(15)19-18-20(25-13-9-11-30-12-10-13)26-22(27-21(18)29-28-19)31-17-8-4-3-7-16(17)24/h1-8,13H,9-12H2,(H2,25,26,27,28,29)
InChIKeyWFDGDBLGOAIHGH-UHFFFAOYSA-N
MW439.88 g/mol
LogP5.20
Rot. Bonds5

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

3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59813042) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59813042
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccccc1Oc1nc(NC2CCOCC2)c2c(-c3ccccc3Cl)[nH]nc2n1
InChIInChI=1S/C22H19ClFN5O2/c23-15-6-2-1-5-14(15)19-18-20(25-13-9-11-30-12-10-13)26-22(27-21(18)29-28-19)31-17-8-4-3-7-16(17)24/h1-8,13H,9-12H2,(H2,25,26,27,28,29)
InChIKeyWFDGDBLGOAIHGH-UHFFFAOYSA-N
XLogP5.20
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 59813042) is 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccccc1Oc1nc(NC2CCOCC2)c2c(-c3ccccc3Cl)[nH]nc2n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WFDGDBLGOAIHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-15-6-2-1-5-14(15)19-18-20(25-13-9-11-30-12-10-13)26-22(27-21(18)29-28-19)31-17-8-4-3-7-16(17)24/h1-8,13H,9-12H2,(H2,25,26,27,28,29).
What are the key properties of 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.88 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-N-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59813042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).