6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)

C110H76BrCl5F15N35 — CID 161270472

IUPAC6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)
SMILESBrc1ncnc2nc[nH]c12.CC(N)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.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
InChIInChI=1S/4C22H15ClF3N7.C17H13ClF3N3.C5H3BrN4/c4*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;1-9(22)14-15(10-5-2-3-7-12(10)18)24-16-11(17(19,20)21)6-4-8-13(16)23-14;6-4-3-5(9-1-7-3)10-2-8-4/h4*2-11H,1H3,(H2,27,28,29,30,31);2-9H,22H2,1H3;1-2H,(H,7,8,9,10)/t2*11-;;;;/m10..../s1
InChIKeyVDSZSFLMQWQYAC-LNMGAAKWSA-N
MW2430.20 g/mol
LogP29.34
Rot. Bonds18

About 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)

6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine) (PubChem CID 161270472) has the molecular formula C110H76BrCl5F15N35 and a molecular weight of 2430.20 g/mol. Its IUPAC name is 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine).

Molecular Properties

Compound Name6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)
PubChem CID161270472
Molecular FormulaC110H76BrCl5F15N35
Molecular Weight2430.20 g/mol
Exact Mass2425.44
IUPAC Name6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)
SMILESBrc1ncnc2nc[nH]c12.CC(N)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.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
InChIInChI=1S/4C22H15ClF3N7.C17H13ClF3N3.C5H3BrN4/c4*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;1-9(22)14-15(10-5-2-3-7-12(10)18)24-16-11(17(19,20)21)6-4-8-13(16)23-14;6-4-3-5(9-1-7-3)10-2-8-4/h4*2-11H,1H3,(H2,27,28,29,30,31);2-9H,22H2,1H3;1-2H,(H,7,8,9,10)/t2*11-;;;;/m10..../s1
InChIKeyVDSZSFLMQWQYAC-LNMGAAKWSA-N
XLogP29.34
TPSA475.34 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002430.20
LogP ≤ 529.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)?
The IUPAC name of 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine) (CID 161270472) is 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine).
What is the SMILES notation for 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)?
The canonical SMILES for 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine) is Brc1ncnc2nc[nH]c12.CC(N)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl.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 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)?
The InChIKey is VDSZSFLMQWQYAC-LNMGAAKWSA-N. The full InChI is InChI=1S/4C22H15ClF3N7.C17H13ClF3N3.C5H3BrN4/c4*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;1-9(22)14-15(10-5-2-3-7-12(10)18)24-16-11(17(19,20)21)6-4-8-13(16)23-14;6-4-3-5(9-1-7-3)10-2-8-4/h4*2-11H,1H3,(H2,27,28,29,30,31);2-9H,22H2,1H3;1-2H,(H,7,8,9,10)/t2*11-;;;;/m10..../s1.
What are the key properties of 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine)?
6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine) has a molecular weight of 2430.20 g/mol, XLogP of 29.34, 18 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;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;bis(N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine) is sourced from PubChem (CID 161270472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).