5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one

C23H18FN5O2 — CID 89154248

IUPAC5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESCc1ccccc1-c1c(C(C)Nc2ncnc3nc[nH]c23)oc2cccc(F)c2c1=O
InChIInChI=1S/C23H18FN5O2/c1-12-6-3-4-7-14(12)17-20(30)18-15(24)8-5-9-16(18)31-21(17)13(2)29-23-19-22(26-10-25-19)27-11-28-23/h3-11,13H,1-2H3,(H2,25,26,27,28,29)
InChIKeyLNGVNKJTCAEJKZ-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.75
Rot. Bonds4

About 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one

5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one (PubChem CID 89154248) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one.

Molecular Properties

Compound Name5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one
PubChem CID89154248
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC Name5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESCc1ccccc1-c1c(C(C)Nc2ncnc3nc[nH]c23)oc2cccc(F)c2c1=O
InChIInChI=1S/C23H18FN5O2/c1-12-6-3-4-7-14(12)17-20(30)18-15(24)8-5-9-16(18)31-21(17)13(2)29-23-19-22(26-10-25-19)27-11-28-23/h3-11,13H,1-2H3,(H2,25,26,27,28,29)
InChIKeyLNGVNKJTCAEJKZ-UHFFFAOYSA-N
XLogP4.75
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The IUPAC name of 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one (CID 89154248) is 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one.
What is the SMILES notation for 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The canonical SMILES for 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one is Cc1ccccc1-c1c(C(C)Nc2ncnc3nc[nH]c23)oc2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The InChIKey is LNGVNKJTCAEJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-12-6-3-4-7-14(12)17-20(30)18-15(24)8-5-9-16(18)31-21(17)13(2)29-23-19-22(26-10-25-19)27-11-28-23/h3-11,13H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one?
5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one has a molecular weight of 415.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2-methylphenyl)-2-[1-(7H-purin-6-ylamino)ethyl]chromen-4-one is sourced from PubChem (CID 89154248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).