2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine

C22H17ClF2N6 — CID 145483303

IUPAC2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2nc1-c1cc(F)ccc1Cl.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H12ClF2N.C5H5N5/c1-2-10-8-11-4-3-5-15(20)17(11)21-16(10)13-9-12(19)6-7-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyILEWQGUCTIINRG-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.33
Rot. Bonds2

About 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine

2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine (PubChem CID 145483303) has the molecular formula C22H17ClF2N6 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine
PubChem CID145483303
Molecular FormulaC22H17ClF2N6
Molecular Weight438.87 g/mol
Exact Mass438.12
IUPAC Name2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine
SMILESCCc1cc2cccc(F)c2nc1-c1cc(F)ccc1Cl.Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H12ClF2N.C5H5N5/c1-2-10-8-11-4-3-5-15(20)17(11)21-16(10)13-9-12(19)6-7-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10)
InChIKeyILEWQGUCTIINRG-UHFFFAOYSA-N
XLogP5.33
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
N-[2-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69046602
2-(2,3-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835127
8-chloro-2-(3,5-difluorophenyl)-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835114
8-chloro-2-(3,5-difluorophenyl)-3-ethyl-7-fluoroisoquinolin-1-one;7H-purin-6-amine
CID 144835466
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835192
3-(3-chlorophenyl)-6-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835156
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
6-(2-chloro-5-fluorophenyl)-5-methylpyrimidin-4-amine
CID 105396086
2-[[8-chloro-2-[2-(trifluoromethoxy)phenyl]quinolin-3-yl]methyl]-7H-purin-6-amine
CID 86670056
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine (CID 145483303) is 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine is CCc1cc2cccc(F)c2nc1-c1cc(F)ccc1Cl.Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine?
The InChIKey is ILEWQGUCTIINRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N.C5H5N5/c1-2-10-8-11-4-3-5-15(20)17(11)21-16(10)13-9-12(19)6-7-14(13)18;6-4-3-5(9-1-7-3)10-2-8-4/h3-9H,2H2,1H3;1-2H,(H3,6,7,8,9,10).
What are the key properties of 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine?
2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine has a molecular weight of 438.87 g/mol, XLogP of 5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-3-ethyl-8-fluoroquinoline;7H-purin-6-amine is sourced from PubChem (CID 145483303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).