N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C20H17Cl2N5S — CID 118728629

IUPACN-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccnc(Cl)n4)s3)ccnc2c1
InChIInChI=1S/C20H17Cl2N5S/c21-13-1-3-15-16(5-7-24-18(15)11-13)25-10-9-23-12-14-2-4-19(28-14)17-6-8-26-20(22)27-17/h1-8,11,23H,9-10,12H2,(H,24,25)
InChIKeyYXXSNSOWGQBGRG-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.26
Rot. Bonds7

About N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 118728629) has the molecular formula C20H17Cl2N5S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID118728629
Molecular FormulaC20H17Cl2N5S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC NameN-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCc3ccc(-c4ccnc(Cl)n4)s3)ccnc2c1
InChIInChI=1S/C20H17Cl2N5S/c21-13-1-3-15-16(5-7-24-18(15)11-13)25-10-9-23-12-14-2-4-19(28-14)17-6-8-26-20(22)27-17/h1-8,11,23H,9-10,12H2,(H,24,25)
InChIKeyYXXSNSOWGQBGRG-UHFFFAOYSA-N
XLogP5.26
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 118729706
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
CID 118728615
2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine
CID 59856964
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
N'-(7-chloroquinolin-4-yl)-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155513408
CID 66549609
CID 66549609
N'-(7-chloroquinolin-4-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethane-1,2-diamine
CID 71594262
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-butyl-7-chloroquinolin-4-amine
CID 10037042
7-chloro-N-[2-[2-[2-(pyridin-4-ylmethylamino)ethoxy]ethoxy]ethyl]quinolin-4-amine
CID 51041299
N'-(7-chloroquinolin-4-yl)-N-(quinolin-4-ylmethyl)propane-1,3-diamine
CID 102583966
2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]ethanethiol
CID 14522863

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 118728629) is N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is Clc1ccc2c(NCCNCc3ccc(-c4ccnc(Cl)n4)s3)ccnc2c1.
What is the InChIKey of N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is YXXSNSOWGQBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5S/c21-13-1-3-15-16(5-7-24-18(15)11-13)25-10-9-23-12-14-2-4-19(28-14)17-6-8-26-20(22)27-17/h1-8,11,23H,9-10,12H2,(H,24,25).
What are the key properties of N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 430.36 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 118728629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).