2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one

C24H19F2N5O2 — CID 123816647

IUPAC2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
SMILESCCc1nn(C(C)c2oc3cccc(F)c3c(=O)c2-c2ccc(F)cc2)c2ncnc(N)c12
InChIInChI=1S/C24H19F2N5O2/c1-3-16-20-23(27)28-11-29-24(20)31(30-16)12(2)22-18(13-7-9-14(25)10-8-13)21(32)19-15(26)5-4-6-17(19)33-22/h4-12H,3H2,1-2H3,(H2,27,28,29)
InChIKeyJJUHRSHKXQGXEP-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.63
Rot. Bonds4

About 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one

2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (PubChem CID 123816647) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
PubChem CID123816647
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
SMILESCCc1nn(C(C)c2oc3cccc(F)c3c(=O)c2-c2ccc(F)cc2)c2ncnc(N)c12
InChIInChI=1S/C24H19F2N5O2/c1-3-16-20-23(27)28-11-29-24(20)31(30-16)12(2)22-18(13-7-9-14(25)10-8-13)21(32)19-15(26)5-4-6-17(19)33-22/h4-12H,3H2,1-2H3,(H2,27,28,29)
InChIKeyJJUHRSHKXQGXEP-UHFFFAOYSA-N
XLogP4.63
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one (CID 123816647) is 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is CCc1nn(C(C)c2oc3cccc(F)c3c(=O)c2-c2ccc(F)cc2)c2ncnc(N)c12.
What is the InChIKey of 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
The InChIKey is JJUHRSHKXQGXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c1-3-16-20-23(27)28-11-29-24(20)31(30-16)12(2)22-18(13-7-9-14(25)10-8-13)21(32)19-15(26)5-4-6-17(19)33-22/h4-12H,3H2,1-2H3,(H2,27,28,29).
What are the key properties of 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one?
2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one has a molecular weight of 447.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one is sourced from PubChem (CID 123816647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).