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

C25H21Cl2N7 — CID 90038119

IUPAC2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(Nc3cccnc3)nc2c1
InChIInChI=1S/C25H21Cl2N7/c26-19-4-5-21(27)18(13-19)16-33-8-10-34(11-9-33)25-24(30-20-2-1-7-29-15-20)31-23-12-17(14-28)3-6-22(23)32-25/h1-7,12-13,15H,8-11,16H2,(H,30,31)
InChIKeySEIXCWMPGZMRBO-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.27
Rot. Bonds5

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

2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile (PubChem CID 90038119) has the molecular formula C25H21Cl2N7 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
PubChem CID90038119
Molecular FormulaC25H21Cl2N7
Molecular Weight490.40 g/mol
Exact Mass489.12
IUPAC Name2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(Nc3cccnc3)nc2c1
InChIInChI=1S/C25H21Cl2N7/c26-19-4-5-21(27)18(13-19)16-33-8-10-34(11-9-33)25-24(30-20-2-1-7-29-15-20)31-23-12-17(14-28)3-6-22(23)32-25/h1-7,12-13,15H,8-11,16H2,(H,30,31)
InChIKeySEIXCWMPGZMRBO-UHFFFAOYSA-N
XLogP5.27
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile (CID 90038119) is 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(Nc3cccnc3)nc2c1.
What is the InChIKey of 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?
The InChIKey is SEIXCWMPGZMRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N7/c26-19-4-5-21(27)18(13-19)16-33-8-10-34(11-9-33)25-24(30-20-2-1-7-29-15-20)31-23-12-17(14-28)3-6-22(23)32-25/h1-7,12-13,15H,8-11,16H2,(H,30,31).
What are the key properties of 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile?
2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile has a molecular weight of 490.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).