3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine

C19H13ClF2N4O2 — CID 59813002

IUPAC3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCOc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C19H13ClF2N4O2/c1-2-27-18-15-16(11-5-3-4-6-12(11)20)25-26-17(15)23-19(24-18)28-14-8-7-10(21)9-13(14)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyJEDBHVNUGLEBGY-UHFFFAOYSA-N
MW402.79 g/mol
LogP5.14
Rot. Bonds5

About 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine

3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59813002) has the molecular formula C19H13ClF2N4O2 and a molecular weight of 402.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59813002
Molecular FormulaC19H13ClF2N4O2
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCOc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C19H13ClF2N4O2/c1-2-27-18-15-16(11-5-3-4-6-12(11)20)25-26-17(15)23-19(24-18)28-14-8-7-10(21)9-13(14)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyJEDBHVNUGLEBGY-UHFFFAOYSA-N
XLogP5.14
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine (CID 59813002) is 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine is CCOc1nc(Oc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is JEDBHVNUGLEBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2/c1-2-27-18-15-16(11-5-3-4-6-12(11)20)25-26-17(15)23-19(24-18)28-14-8-7-10(21)9-13(14)22/h3-9H,2H2,1H3,(H,23,24,25,26).
What are the key properties of 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine?
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 402.79 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-ethoxy-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59813002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).