3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one

C22H16FN5O2 — CID 66579107

IUPAC3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESO=c1c(-c2cccc(F)c2)c(CCNc2ncnc3nc[nH]c23)oc2ccccc12
InChIInChI=1S/C22H16FN5O2/c23-14-5-3-4-13(10-14)18-17(30-16-7-2-1-6-15(16)20(18)29)8-9-24-21-19-22(26-11-25-19)28-12-27-21/h1-7,10-12H,8-9H2,(H2,24,25,26,27,28)
InChIKeyXOGSZJNOCJJSGS-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.92
Rot. Bonds5

About 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one

3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one (PubChem CID 66579107) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
PubChem CID66579107
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
SMILESO=c1c(-c2cccc(F)c2)c(CCNc2ncnc3nc[nH]c23)oc2ccccc12
InChIInChI=1S/C22H16FN5O2/c23-14-5-3-4-13(10-14)18-17(30-16-7-2-1-6-15(16)20(18)29)8-9-24-21-19-22(26-11-25-19)28-12-27-21/h1-7,10-12H,8-9H2,(H2,24,25,26,27,28)
InChIKeyXOGSZJNOCJJSGS-UHFFFAOYSA-N
XLogP3.92
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
CID 58269314
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one;hydrobromide
CID 168966366
N-[2-[5-ethyl-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 87328911
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 53235314
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
CID 88540381
4-phenyl-3-[(7H-purin-6-ylamino)methyl]isochromen-1-one
CID 118131042
2-(3-fluorophenyl)-N-[2-(7H-purin-6-ylamino)ethyl]acetamide
CID 51102003
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-7H-purin-6-amine
CID 39801917
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 123513783
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
N-[2-(3-fluorophenyl)-2-methylpropyl]-7H-purin-6-amine
CID 133308417

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one (CID 66579107) is 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one is O=c1c(-c2cccc(F)c2)c(CCNc2ncnc3nc[nH]c23)oc2ccccc12.
What is the InChIKey of 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one?
The InChIKey is XOGSZJNOCJJSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c23-14-5-3-4-13(10-14)18-17(30-16-7-2-1-6-15(16)20(18)29)8-9-24-21-19-22(26-11-25-19)28-12-27-21/h1-7,10-12H,8-9H2,(H2,24,25,26,27,28).
What are the key properties of 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one?
3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one has a molecular weight of 401.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one is sourced from PubChem (CID 66579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).