2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

C24H19F2N5O2 — CID 89154202

IUPAC2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1cnc2c(N(C)C)ncnc21
InChIInChI=1S/C24H19F2N5O2/c1-13(31-12-29-20-23(30(2)3)27-11-28-24(20)31)22-18(14-6-4-7-15(25)10-14)21(32)19-16(26)8-5-9-17(19)33-22/h4-13H,1-3H3
InChIKeyLBBODWNLXRYVAR-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.55
Rot. Bonds4

About 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one

2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (PubChem CID 89154202) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
PubChem CID89154202
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1cnc2c(N(C)C)ncnc21
InChIInChI=1S/C24H19F2N5O2/c1-13(31-12-29-20-23(30(2)3)27-11-28-24(20)31)22-18(14-6-4-7-15(25)10-14)21(32)19-16(26)8-5-9-17(19)33-22/h4-13H,1-3H3
InChIKeyLBBODWNLXRYVAR-UHFFFAOYSA-N
XLogP4.55
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one (CID 89154202) is 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2cccc(F)c2c(=O)c1-c1cccc(F)c1)n1cnc2c(N(C)C)ncnc21.
What is the InChIKey of 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is LBBODWNLXRYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c1-13(31-12-29-20-23(30(2)3)27-11-28-24(20)31)22-18(14-6-4-7-15(25)10-14)21(32)19-16(26)8-5-9-17(19)33-22/h4-13H,1-3H3.
What are the key properties of 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one?
2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 447.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 89154202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).