2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile

C23H22Cl2N6 — CID 90038545

IUPAC2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C23H22Cl2N6/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28)
InChIKeyMLXRIHGXYBTUMY-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.70
Rot. Bonds5

About 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile

2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile (PubChem CID 90038545) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
PubChem CID90038545
Molecular FormulaC23H22Cl2N6
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1
InChIInChI=1S/C23H22Cl2N6/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28)
InChIKeyMLXRIHGXYBTUMY-UHFFFAOYSA-N
XLogP4.70
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile (CID 90038545) is 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2c1.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The InChIKey is MLXRIHGXYBTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28).
What are the key properties of 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile has a molecular weight of 453.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).