N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine

C21H26ClN7 — CID 127050646

IUPACN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCN1CCN(c2nccc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C21H26ClN7/c1-2-28-11-13-29(14-12-28)21-26-8-6-20(27-21)25-10-9-24-18-5-7-23-19-15-16(22)3-4-17(18)19/h3-8,15H,2,9-14H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyZTOAIFICXCFBOJ-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.34
Rot. Bonds7

About N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine

N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 127050646) has the molecular formula C21H26ClN7 and a molecular weight of 411.94 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
PubChem CID127050646
Molecular FormulaC21H26ClN7
Molecular Weight411.94 g/mol
Exact Mass411.19
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine
SMILESCCN1CCN(c2nccc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C21H26ClN7/c1-2-28-11-13-29(14-12-28)21-26-8-6-20(27-21)25-10-9-24-18-5-7-23-19-15-16(22)3-4-17(18)19/h3-8,15H,2,9-14H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyZTOAIFICXCFBOJ-UHFFFAOYSA-N
XLogP3.34
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine
CID 166938455
7-chloro-N-[3-[2-(4-ethylpiperazin-1-yl)quinazolin-4-yl]propyl]quinolin-4-amine
CID 157192844
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
CID 155808671
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
2-N-butyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]pyrimidine-2,4-diamine
CID 163709350
N-(7-chloroquinolin-4-yl)-N'-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-morpholin-4-ylpyrimidin-2-yl)propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-piperidin-1-ylpyrimidin-2-yl)propane-1,3-diamine
CID 163681352
N-[3-[4-[3-(butylamino)propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
CID 11112538
7-chloro-N-[2-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[3-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]quinolin-4-amine;7-chloro-N-[2-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine;7-chloro-N-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propyl]quinolin-4-amine
CID 159320495
N-butyl-7-chloroquinolin-4-amine
CID 10037042
7-chloro-N-[3-(4-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 46241896
7-chloro-N-[3-[4-[3-(heptylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
CID 11048809

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine (CID 127050646) is N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine is CCN1CCN(c2nccc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
The InChIKey is ZTOAIFICXCFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7/c1-2-28-11-13-29(14-12-28)21-26-8-6-20(27-21)25-10-9-24-18-5-7-23-19-15-16(22)3-4-17(18)19/h3-8,15H,2,9-14H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine?
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 411.94 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 127050646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).