2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C44H32F3IN6O3 — CID 138683103

IUPAC2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[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(-c2ccc(OC3CN(C(I)(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C44H32F3IN6O3/c1-25(41-36(26-10-8-15-30(45)20-26)40(55)37-32(46)16-9-17-35(37)57-41)54-43-38(42(49)50-24-51-43)39(52-54)27-18-19-34(33(47)21-27)56-31-22-53(23-31)44(48,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-21,24-25,31H,22-23H2,1H3,(H2,49,50,51)
InChIKeyZISIUFRHFHUGIZ-UHFFFAOYSA-N
MW876.68 g/mol
LogP9.27
Rot. Bonds9

About 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 138683103) has the molecular formula C44H32F3IN6O3 and a molecular weight of 876.68 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID138683103
Molecular FormulaC44H32F3IN6O3
Molecular Weight876.68 g/mol
Exact Mass876.15
IUPAC Name2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[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(-c2ccc(OC3CN(C(I)(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C44H32F3IN6O3/c1-25(41-36(26-10-8-15-30(45)20-26)40(55)37-32(46)16-9-17-35(37)57-41)54-43-38(42(49)50-24-51-43)39(52-54)27-18-19-34(33(47)21-27)56-31-22-53(23-31)44(48,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-21,24-25,31H,22-23H2,1H3,(H2,49,50,51)
InChIKeyZISIUFRHFHUGIZ-UHFFFAOYSA-N
XLogP9.27
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.68
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 138683103) is 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[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-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[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(-c2ccc(OC3CN(C(I)(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is ZISIUFRHFHUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F3IN6O3/c1-25(41-36(26-10-8-15-30(45)20-26)40(55)37-32(46)16-9-17-35(37)57-41)54-43-38(42(49)50-24-51-43)39(52-54)27-18-19-34(33(47)21-27)56-31-22-53(23-31)44(48,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-21,24-25,31H,22-23H2,1H3,(H2,49,50,51).
What are the key properties of 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 876.68 g/mol, XLogP of 9.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-[3-fluoro-4-[1-[iodo(diphenyl)methyl]azetidin-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 138683103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).