2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one

C22H16FN5O2 — CID 53234922

IUPAC2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1cnc2c(N)ncnc21
InChIInChI=1S/C22H16FN5O2/c1-12(28-11-27-18-21(24)25-10-26-22(18)28)20-17(13-5-4-6-14(23)9-13)19(29)15-7-2-3-8-16(15)30-20/h2-12H,1H3,(H2,24,25,26)
InChIKeyLQJLKCJAFNRSIS-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.93
Rot. Bonds3

About 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 53234922) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID53234922
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1cnc2c(N)ncnc21
InChIInChI=1S/C22H16FN5O2/c1-12(28-11-27-18-21(24)25-10-26-22(18)28)20-17(13-5-4-6-14(23)9-13)19(29)15-7-2-3-8-16(15)30-20/h2-12H,1H3,(H2,24,25,26)
InChIKeyLQJLKCJAFNRSIS-UHFFFAOYSA-N
XLogP3.93
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 53234922) is 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is LQJLKCJAFNRSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-12(28-11-27-18-21(24)25-10-26-22(18)28)20-17(13-5-4-6-14(23)9-13)19(29)15-7-2-3-8-16(15)30-20/h2-12H,1H3,(H2,24,25,26).
What are the key properties of 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 401.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-aminopurin-9-yl)ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 53234922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).