6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one

C25H21BrN4O2 — CID 123597768

IUPAC6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one
SMILESCCCc1ncnc2c1cnn2C(C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H21BrN4O2/c1-3-7-20-19-13-29-30(25(19)28-14-27-20)15(2)24-22(16-8-5-4-6-9-16)23(31)18-12-17(26)10-11-21(18)32-24/h4-6,8-15H,3,7H2,1-2H3
InChIKeyCDVZGYLVHLUQML-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.92
Rot. Bonds5

About 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one

6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one (PubChem CID 123597768) has the molecular formula C25H21BrN4O2 and a molecular weight of 489.37 g/mol. Its IUPAC name is 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one.

Molecular Properties

Compound Name6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one
PubChem CID123597768
Molecular FormulaC25H21BrN4O2
Molecular Weight489.37 g/mol
Exact Mass488.08
IUPAC Name6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one
SMILESCCCc1ncnc2c1cnn2C(C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C25H21BrN4O2/c1-3-7-20-19-13-29-30(25(19)28-14-27-20)15(2)24-22(16-8-5-4-6-9-16)23(31)18-12-17(26)10-11-21(18)32-24/h4-6,8-15H,3,7H2,1-2H3
InChIKeyCDVZGYLVHLUQML-UHFFFAOYSA-N
XLogP5.92
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one
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2-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-fluoro-3-(4-fluorophenyl)chromen-4-one
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2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 74223036
2-[1-[4-amino-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-phenylchromen-4-one
CID 71465624
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one?
The IUPAC name of 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one (CID 123597768) is 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one.
What is the SMILES notation for 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one?
The canonical SMILES for 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one is CCCc1ncnc2c1cnn2C(C)c1oc2ccc(Br)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one?
The InChIKey is CDVZGYLVHLUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2/c1-3-7-20-19-13-29-30(25(19)28-14-27-20)15(2)24-22(16-8-5-4-6-9-16)23(31)18-12-17(26)10-11-21(18)32-24/h4-6,8-15H,3,7H2,1-2H3.
What are the key properties of 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one?
6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one has a molecular weight of 489.37 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenyl-2-[1-(4-propylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]chromen-4-one is sourced from PubChem (CID 123597768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).