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

C22H14F2IN5O2 — CID 89154218

IUPAC2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C22H14F2IN5O2/c1-10(30-22-17(20(25)29-30)21(26)27-9-28-22)19-15(11-4-2-5-12(23)8-11)18(31)16-13(24)6-3-7-14(16)32-19/h2-10H,1H3,(H2,26,27,28)
InChIKeyFATOTJMSWBOERM-UHFFFAOYSA-N
MW545.29 g/mol
LogP4.67
Rot. Bonds3

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

2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 89154218) has the molecular formula C22H14F2IN5O2 and a molecular weight of 545.29 g/mol. Its IUPAC name is 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID89154218
Molecular FormulaC22H14F2IN5O2
Molecular Weight545.29 g/mol
Exact Mass545.02
IUPAC Name2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C22H14F2IN5O2/c1-10(30-22-17(20(25)29-30)21(26)27-9-28-22)19-15(11-4-2-5-12(23)8-11)18(31)16-13(24)6-3-7-14(16)32-19/h2-10H,1H3,(H2,26,27,28)
InChIKeyFATOTJMSWBOERM-UHFFFAOYSA-N
XLogP4.67
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 136593379
2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466430
2-[1-[4-amino-3-(3H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 140863997
2-[1-[4-amino-3-[4-(difluoromethoxy)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465752
2-[1-[4-amino-3-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466188
2-[1-[4-amino-3-(2-methyl-3H-benzimidazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465906
4-[4-amino-1-[1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]thiophene-2-carboxylic acid
CID 123674248
2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466503
2-[(1S)-1-[4-amino-3-(3-chloro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 89154390
2-[1-[4-amino-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465833
2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
CID 123816647
4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine
CID 135365140

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 89154218) is 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is FATOTJMSWBOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2IN5O2/c1-10(30-22-17(20(25)29-30)21(26)27-9-28-22)19-15(11-4-2-5-12(23)8-11)18(31)16-13(24)6-3-7-14(16)32-19/h2-10H,1H3,(H2,26,27,28).
What are the key properties of 2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 545.29 g/mol, XLogP of 4.67, 3 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-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 89154218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).