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

C22H15ClF3N7 — CID 25071291

IUPACN-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl
InChIInChI=1S/C22H15ClF3N7/c1-11(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/h2-11H,1H3,(H2,27,28,29,30,31)/t11-/m0/s1
InChIKeyWVQMBZKXBLQNLQ-NSHDSACASA-N
MW469.86 g/mol
LogP5.81
Rot. Bonds4

About N-[(1S)-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 (PubChem CID 25071291) has the molecular formula C22H15ClF3N7 and a molecular weight of 469.86 g/mol. Its IUPAC name is N-[(1S)-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
PubChem CID25071291
Molecular FormulaC22H15ClF3N7
Molecular Weight469.86 g/mol
Exact Mass469.10
IUPAC NameN-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(C(F)(F)F)c2nc1-c1ccccc1Cl
InChIInChI=1S/C22H15ClF3N7/c1-11(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/h2-11H,1H3,(H2,27,28,29,30,31)/t11-/m0/s1
InChIKeyWVQMBZKXBLQNLQ-NSHDSACASA-N
XLogP5.81
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine (CID 25071291) is N-[(1S)-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?
The canonical SMILES for N-[(1S)-1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine is 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?
The InChIKey is WVQMBZKXBLQNLQ-NSHDSACASA-N. The full InChI is InChI=1S/C22H15ClF3N7/c1-11(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/h2-11H,1H3,(H2,27,28,29,30,31)/t11-/m0/s1.
What are the key properties of N-[(1S)-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 has a molecular weight of 469.86 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 25071291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).