2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

C23H17F2N5O2 — CID 174665851

IUPAC2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESCC(C1=C(c2cccc(F)c2)C(C=O)c2cc(F)ccc2O1)n1cnc2c(N)ncnc21
InChIInChI=1S/C23H17F2N5O2/c1-12(30-11-29-20-22(26)27-10-28-23(20)30)21-19(13-3-2-4-14(24)7-13)17(9-31)16-8-15(25)5-6-18(16)32-21/h2-12,17H,1H3,(H2,26,27,28)
InChIKeyHEYJAEGQOINZHX-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.03
Rot. Bonds4

About 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde

2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (PubChem CID 174665851) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
PubChem CID174665851
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
SMILESCC(C1=C(c2cccc(F)c2)C(C=O)c2cc(F)ccc2O1)n1cnc2c(N)ncnc21
InChIInChI=1S/C23H17F2N5O2/c1-12(30-11-29-20-22(26)27-10-28-23(20)30)21-19(13-3-2-4-14(24)7-13)17(9-31)16-8-15(25)5-6-18(16)32-21/h2-12,17H,1H3,(H2,26,27,28)
InChIKeyHEYJAEGQOINZHX-UHFFFAOYSA-N
XLogP4.03
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665778
2-[1-[4-amino-3-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665852
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174678002
2-[1-[4-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665788
2-[1-[4-amino-3-[5-(hydroxymethyl)thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665805
9-[1-[6-fluoro-3-(2-fluorophenyl)-4H-chromen-2-yl]ethyl]purin-6-amine
CID 141441318
2-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174677987
2-[(6-aminopurin-9-yl)methyl]-3-(2-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665803
2-ethyl-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde
CID 174665888
2-[1-[6-(dimethylamino)purin-9-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 89154202
2-[[4-amino-3-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenyl-4H-chromene-4-carbaldehyde
CID 174790599
[4-[3-(3-fluorophenyl)-4-formyl-4H-chromen-2-yl]phenyl]methanesulfinate
CID 174375895

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde (CID 174665851) is 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is CC(C1=C(c2cccc(F)c2)C(C=O)c2cc(F)ccc2O1)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
The InChIKey is HEYJAEGQOINZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c1-12(30-11-29-20-22(26)27-10-28-23(20)30)21-19(13-3-2-4-14(24)7-13)17(9-31)16-8-15(25)5-6-18(16)32-21/h2-12,17H,1H3,(H2,26,27,28).
What are the key properties of 2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde?
2-[1-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde has a molecular weight of 433.42 g/mol, XLogP of 4.03, 4 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]-6-fluoro-3-(3-fluorophenyl)-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).