3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid

C26H25Cl2F3N8O2 — CID 127024765

IUPAC3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)nc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24Cl2N8.C2HF3O2/c1-15-16(2)31-32-24(27-15)30-22-23(29-21-6-4-3-5-20(21)28-22)34-11-9-33(10-12-34)14-17-13-18(25)7-8-19(17)26;3-2(4,5)1(6)7/h3-8,13H,9-12,14H2,1-2H3,(H,27,28,30,32);(H,6,7)
InChIKeyHTZZNAZMTAGISL-UHFFFAOYSA-N
MW609.44 g/mol
LogP5.44
Rot. Bonds5

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024765) has the molecular formula C26H25Cl2F3N8O2 and a molecular weight of 609.44 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127024765
Molecular FormulaC26H25Cl2F3N8O2
Molecular Weight609.44 g/mol
Exact Mass608.14
IUPAC Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nnc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)nc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24Cl2N8.C2HF3O2/c1-15-16(2)31-32-24(27-15)30-22-23(29-21-6-4-3-5-20(21)28-22)34-11-9-33(10-12-34)14-17-13-18(25)7-8-19(17)26;3-2(4,5)1(6)7/h3-8,13H,9-12,14H2,1-2H3,(H,27,28,30,32);(H,6,7)
InChIKeyHTZZNAZMTAGISL-UHFFFAOYSA-N
XLogP5.44
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 127024765) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is Cc1nnc(Nc2nc3ccccc3nc2N2CCN(Cc3cc(Cl)ccc3Cl)CC2)nc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HTZZNAZMTAGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N8.C2HF3O2/c1-15-16(2)31-32-24(27-15)30-22-23(29-21-6-4-3-5-20(21)28-22)34-11-9-33(10-12-34)14-17-13-18(25)7-8-19(17)26;3-2(4,5)1(6)7/h3-8,13H,9-12,14H2,1-2H3,(H,27,28,30,32);(H,6,7).
What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid?
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 609.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N-(5,6-dimethyl-1,2,4-triazin-3-yl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).