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

C23H22Cl2N6 — CID 90037448

IUPAC3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)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)28-21-11-15(13-26)1-6-20(21)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28)
InChIKeyBHODCOCJSTWGOC-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.70
Rot. Bonds5

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

3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile (PubChem CID 90037448) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
PubChem CID90037448
Molecular FormulaC23H22Cl2N6
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)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)28-21-11-15(13-26)1-6-20(21)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28)
InChIKeyBHODCOCJSTWGOC-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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Related Compounds

N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308572
N-cyclopropyl-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine
CID 118308625
2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide
CID 166626675
N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-7-fluoroquinoxalin-2-amine
CID 90038708
N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxalin-2-amine
CID 90038896
7-Chloro-2,3-bis(ethylamino)quinoxaline-6-carbonitrile
CID 56952331
7-Chloro-2-(ethylamino)-3-(pyridin-3-ylmethylamino)quinoxaline-6-carbonitrile
CID 56952332
7-Chloro-2-(ethylamino)-3-[2-(4-methylpiperazin-1-yl)ethylamino]quinoxaline-6-carbonitrile
CID 56952333
5-[7-Chloro-2,3-bis(ethylamino)quinoxalin-6-yl]pent-4-ynenitrile
CID 56952736
7-Chloro-2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-pyridin-2-ylquinoxaline-6-carbonitrile
CID 56952930
6-[7-Chloro-2,3-bis(ethylamino)quinoxalin-6-yl]hex-5-ynenitrile
CID 66981028
2-[4-[(2,5-Dichlorophenyl)methyl]piperazin-1-yl]-3-(pyridin-3-ylamino)quinoxaline-6-carbonitrile
CID 90038119

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The IUPAC name of 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile (CID 90037448) is 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The canonical SMILES for 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile is N#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1.
What is the InChIKey of 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
The InChIKey is BHODCOCJSTWGOC-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)28-21-11-15(13-26)1-6-20(21)29-23/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28).
What are the key properties of 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile?
3-(cyclopropylamino)-2-[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 3-(cyclopropylamino)-2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile is sourced from PubChem (CID 90037448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).