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

C20H22ClF3N6O2 — CID 86677687

IUPAC2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C20H22ClF3N6O2/c1-9(30-20-14(16(28-30)18(23)24)19(25)26-8-27-20)11-5-12(21)15(22)13(17(11)32-2)10-6-29(7-10)3-4-31/h5,8-10,18,31H,3-4,6-7H2,1-2H3,(H2,25,26,27)
InChIKeyFXYYRCLDRBLGLE-UHFFFAOYSA-N
MW470.88 g/mol
LogP3.15
Rot. Bonds7

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

2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol (PubChem CID 86677687) has the molecular formula C20H22ClF3N6O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
PubChem CID86677687
Molecular FormulaC20H22ClF3N6O2
Molecular Weight470.88 g/mol
Exact Mass470.14
IUPAC Name2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C20H22ClF3N6O2/c1-9(30-20-14(16(28-30)18(23)24)19(25)26-8-27-20)11-5-12(21)15(22)13(17(11)32-2)10-6-29(7-10)3-4-31/h5,8-10,18,31H,3-4,6-7H2,1-2H3,(H2,25,26,27)
InChIKeyFXYYRCLDRBLGLE-UHFFFAOYSA-N
XLogP3.15
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The IUPAC name of 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol (CID 86677687) is 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol is COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1.
What is the InChIKey of 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The InChIKey is FXYYRCLDRBLGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2/c1-9(30-20-14(16(28-30)18(23)24)19(25)26-8-27-20)11-5-12(21)15(22)13(17(11)32-2)10-6-29(7-10)3-4-31/h5,8-10,18,31H,3-4,6-7H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol has a molecular weight of 470.88 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol is sourced from PubChem (CID 86677687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).