N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine

C22H15ClF3N7 — CID 69041969

IUPACN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESFC(F)(F)c1cccc2nc(CCNc3ncnc4nc[nH]c34)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H15ClF3N7/c23-14-6-2-1-4-12(14)17-16(8-9-27-20-19-21(29-10-28-19)31-11-30-20)32-15-7-3-5-13(18(15)33-17)22(24,25)26/h1-7,10-11H,8-9H2,(H2,27,28,29,30,31)
InChIKeyGTINZCKFVGPZQY-UHFFFAOYSA-N
MW469.86 g/mol
LogP5.29
Rot. Bonds5

About N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine

N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 69041969) has the molecular formula C22H15ClF3N7 and a molecular weight of 469.86 g/mol. Its IUPAC name is N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
PubChem CID69041969
Molecular FormulaC22H15ClF3N7
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC NameN-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESFC(F)(F)c1cccc2nc(CCNc3ncnc4nc[nH]c34)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H15ClF3N7/c23-14-6-2-1-4-12(14)17-16(8-9-27-20-19-21(29-10-28-19)31-11-30-20)32-15-7-3-5-13(18(15)33-17)22(24,25)26/h1-7,10-11H,8-9H2,(H2,27,28,29,30,31)
InChIKeyGTINZCKFVGPZQY-UHFFFAOYSA-N
XLogP5.29
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine (CID 69041969) is N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine is FC(F)(F)c1cccc2nc(CCNc3ncnc4nc[nH]c34)c(-c3ccccc3Cl)nc12.
What is the InChIKey of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is GTINZCKFVGPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7/c23-14-6-2-1-4-12(14)17-16(8-9-27-20-19-21(29-10-28-19)31-11-30-20)32-15-7-3-5-13(18(15)33-17)22(24,25)26/h1-7,10-11H,8-9H2,(H2,27,28,29,30,31).
What are the key properties of N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 469.86 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 69041969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).