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

C20H24ClFN6O2 — CID 86677677

IUPAC2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C20H24ClFN6O2/c1-10-15-19(23)24-9-25-20(15)28(26-10)11(2)13-6-14(21)17(22)16(18(13)30-3)12-7-27(8-12)4-5-29/h6,9,11-12,29H,4-5,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyMLARYDAXPYMQPL-UHFFFAOYSA-N
MW434.90 g/mol
LogP2.52
Rot. Bonds6

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

2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol (PubChem CID 86677677) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[3-[5-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
PubChem CID86677677
Molecular FormulaC20H24ClFN6O2
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1
InChIInChI=1S/C20H24ClFN6O2/c1-10-15-19(23)24-9-25-20(15)28(26-10)11(2)13-6-14(21)17(22)16(18(13)30-3)12-7-27(8-12)4-5-29/h6,9,11-12,29H,4-5,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyMLARYDAXPYMQPL-UHFFFAOYSA-N
XLogP2.52
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.52
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-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol (CID 86677677) is 2-[3-[5-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CCO)C1.
What is the InChIKey of 2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The InChIKey is MLARYDAXPYMQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-10-15-19(23)24-9-25-20(15)28(26-10)11(2)13-6-14(21)17(22)16(18(13)30-3)12-7-27(8-12)4-5-29/h6,9,11-12,29H,4-5,7-8H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol?
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol has a molecular weight of 434.90 g/mol, XLogP of 2.52, 6 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-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]ethanol is sourced from PubChem (CID 86677677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).