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

C44H33F3N6O3 — CID 71466109

IUPAC2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C44H33F3N6O3/c1-25(42-36(28-14-8-15-30(45)20-28)41(54)37-32(46)16-9-17-35(37)56-42)53-44-38(43(48)49-24-50-44)39(51-53)29-18-19-34(33(47)21-29)55-31-22-52(23-31)40(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-21,24-25,31,40H,22-23H2,1H3,(H2,48,49,50)
InChIKeyJQHNOKAUSZSOFC-UHFFFAOYSA-N
MW750.78 g/mol
LogP8.73
Rot. Bonds9

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

2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 71466109) has the molecular formula C44H33F3N6O3 and a molecular weight of 750.78 g/mol. Its IUPAC name is 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID71466109
Molecular FormulaC44H33F3N6O3
Molecular Weight750.78 g/mol
Exact Mass750.26
IUPAC Name2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C44H33F3N6O3/c1-25(42-36(28-14-8-15-30(45)20-28)41(54)37-32(46)16-9-17-35(37)56-42)53-44-38(43(48)49-24-50-44)39(51-53)29-18-19-34(33(47)21-29)55-31-22-52(23-31)40(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-21,24-25,31,40H,22-23H2,1H3,(H2,48,49,50)
InChIKeyJQHNOKAUSZSOFC-UHFFFAOYSA-N
XLogP8.73
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 71466109) is 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]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(c4ccccc4)c4ccccc4)C3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is JQHNOKAUSZSOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F3N6O3/c1-25(42-36(28-14-8-15-30(45)20-28)41(54)37-32(46)16-9-17-35(37)56-42)53-44-38(43(48)49-24-50-44)39(51-53)29-18-19-34(33(47)21-29)55-31-22-52(23-31)40(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-21,24-25,31,40H,22-23H2,1H3,(H2,48,49,50).
What are the key properties of 2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 750.78 g/mol, XLogP of 8.73, 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-[4-(1-benzhydrylazetidin-3-yl)oxy-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 71466109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).