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

C21H25ClFN7O2 — CID 71509958

IUPAC2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(N)=O)C1
InChIInChI=1S/C21H25ClFN7O2/c1-4-32-19-13(11(3)30-21-16(10(2)28-30)20(25)26-9-27-21)5-14(22)18(23)17(19)12-6-29(7-12)8-15(24)31/h5,9,11-12H,4,6-8H2,1-3H3,(H2,24,31)(H2,25,26,27)
InChIKeyZTTGEWWYMWJPHJ-UHFFFAOYSA-N
MW461.93 g/mol
LogP2.40
Rot. Bonds7

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

2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide (PubChem CID 71509958) has the molecular formula C21H25ClFN7O2 and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide
PubChem CID71509958
Molecular FormulaC21H25ClFN7O2
Molecular Weight461.93 g/mol
Exact Mass461.17
IUPAC Name2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(N)=O)C1
InChIInChI=1S/C21H25ClFN7O2/c1-4-32-19-13(11(3)30-21-16(10(2)28-30)20(25)26-9-27-21)5-14(22)18(23)17(19)12-6-29(7-12)8-15(24)31/h5,9,11-12H,4,6-8H2,1-3H3,(H2,24,31)(H2,25,26,27)
InChIKeyZTTGEWWYMWJPHJ-UHFFFAOYSA-N
XLogP2.40
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide?
The IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide (CID 71509958) is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide?
The canonical SMILES for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(CC(N)=O)C1.
What is the InChIKey of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide?
The InChIKey is ZTTGEWWYMWJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O2/c1-4-32-19-13(11(3)30-21-16(10(2)28-30)20(25)26-9-27-21)5-14(22)18(23)17(19)12-6-29(7-12)8-15(24)31/h5,9,11-12H,4,6-8H2,1-3H3,(H2,24,31)(H2,25,26,27).
What are the key properties of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide?
2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide has a molecular weight of 461.93 g/mol, XLogP of 2.40, 7 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-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]azetidin-1-yl]acetamide is sourced from PubChem (CID 71509958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).