2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol

C19H13ClF2N4O3 — CID 59834348

IUPAC2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1
InChIInChI=1S/C19H13ClF2N4O3/c20-14-8-11(28-6-5-27)2-3-12(14)17-13-9-23-19(24-18(13)26-25-17)29-16-4-1-10(21)7-15(16)22/h1-4,7-9,27H,5-6H2,(H,23,24,25,26)
InChIKeyXQUJVPUUESLZME-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.11
Rot. Bonds6

About 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol

2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol (PubChem CID 59834348) has the molecular formula C19H13ClF2N4O3 and a molecular weight of 418.79 g/mol. Its IUPAC name is 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol
PubChem CID59834348
Molecular FormulaC19H13ClF2N4O3
Molecular Weight418.79 g/mol
Exact Mass418.06
IUPAC Name2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1
InChIInChI=1S/C19H13ClF2N4O3/c20-14-8-11(28-6-5-27)2-3-12(14)17-13-9-23-19(24-18(13)26-25-17)29-16-4-1-10(21)7-15(16)22/h1-4,7-9,27H,5-6H2,(H,23,24,25,26)
InChIKeyXQUJVPUUESLZME-UHFFFAOYSA-N
XLogP4.11
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol?
The IUPAC name of 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol (CID 59834348) is 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol?
The canonical SMILES for 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol is OCCOc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol?
The InChIKey is XQUJVPUUESLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3/c20-14-8-11(28-6-5-27)2-3-12(14)17-13-9-23-19(24-18(13)26-25-17)29-16-4-1-10(21)7-15(16)22/h1-4,7-9,27H,5-6H2,(H,23,24,25,26).
What are the key properties of 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol?
2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol has a molecular weight of 418.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]ethanol is sourced from PubChem (CID 59834348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).