N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine

C66H45Cl3F9N21 — CID 158191667

IUPACN-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl
InChIInChI=1S/3C22H15ClF3N7/c3*1-11(31-21-19-20(28-9-27-19)29-10-30-21)16-17(12-5-2-3-7-14(12)23)33-18-13(22(24,25)26)6-4-8-15(18)32-16/h3*2-11H,1H3,(H2,27,28,29,30,31)/t2*11-;/m10./s1
InChIKeyFZVIAGXDWUSLMH-SJNRJLCUSA-N
MW1409.57 g/mol
LogP17.43
Rot. Bonds12

About N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 158191667) has the molecular formula C66H45Cl3F9N21 and a molecular weight of 1409.57 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
PubChem CID158191667
Molecular FormulaC66H45Cl3F9N21
Molecular Weight1409.57 g/mol
Exact Mass1407.31
IUPAC NameN-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl
InChIInChI=1S/3C22H15ClF3N7/c3*1-11(31-21-19-20(28-9-27-19)29-10-30-21)16-17(12-5-2-3-7-14(12)23)33-18-13(22(24,25)26)6-4-8-15(18)32-16/h3*2-11H,1H3,(H2,27,28,29,30,31)/t2*11-;/m10./s1
InChIKeyFZVIAGXDWUSLMH-SJNRJLCUSA-N
XLogP17.43
TPSA276.81 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.57
LogP ≤ 517.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

QG9Rvl7D9F
CID 156097095
N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 25071291
N-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-7H-purin-6-amine
CID 25071296
N-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-7H-purin-6-amine
CID 25071910
N-{1-[5-Chloro-8-(4,4-difluoropiperidin-1-yl)quinolin-7-yl]ethyl}-9H-purin-6-amine
CID 53250533
N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 57707753
N-[1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707771
N-[(1R)-1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707882
N-[1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707906
N-[(1R)-1-[5-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707939
N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 57707976
N-[(1S)-1-[2-(2-chlorophenyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57707993

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine (CID 158191667) is N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is FZVIAGXDWUSLMH-SJNRJLCUSA-N. The full InChI is InChI=1S/3C22H15ClF3N7/c3*1-11(31-21-19-20(28-9-27-19)29-10-30-21)16-17(12-5-2-3-7-14(12)23)33-18-13(22(24,25)26)6-4-8-15(18)32-16/h3*2-11H,1H3,(H2,27,28,29,30,31)/t2*11-;/m10./s1.
What are the key properties of N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 1409.57 g/mol, XLogP of 17.43, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[(1R)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 158191667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).