2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol

C21H24ClF3N6O2 — CID 71509960

IUPAC2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C21H24ClF3N6O2/c1-3-33-18-12(6-13(22)16(23)14(18)11-7-30(8-11)4-5-32)10(2)31-21-15(17(29-31)19(24)25)20(26)27-9-28-21/h6,9-11,19,32H,3-5,7-8H2,1-2H3,(H2,26,27,28)
InChIKeyQIUBAVSRQAJLHV-UHFFFAOYSA-N
MW484.91 g/mol
LogP3.54
Rot. Bonds8

About 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol

2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol (PubChem CID 71509960) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol
PubChem CID71509960
Molecular FormulaC21H24ClF3N6O2
Molecular Weight484.91 g/mol
Exact Mass484.16
IUPAC Name2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol
SMILESCCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C21H24ClF3N6O2/c1-3-33-18-12(6-13(22)16(23)14(18)11-7-30(8-11)4-5-32)10(2)31-21-15(17(29-31)19(24)25)20(26)27-9-28-21/h6,9-11,19,32H,3-5,7-8H2,1-2H3,(H2,26,27,28)
InChIKeyQIUBAVSRQAJLHV-UHFFFAOYSA-N
XLogP3.54
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol?
The IUPAC name of 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol (CID 71509960) is 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol is CCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1.
What is the InChIKey of 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol?
The InChIKey is QIUBAVSRQAJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c1-3-33-18-12(6-13(22)16(23)14(18)11-7-30(8-11)4-5-32)10(2)31-21-15(17(29-31)19(24)25)20(26)27-9-28-21/h6,9-11,19,32H,3-5,7-8H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol?
2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol has a molecular weight of 484.91 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]ethanol is sourced from PubChem (CID 71509960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).