N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

C20H23Cl2N7 — CID 71736117

IUPACN'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCN1CCN(c2nc(Cl)cc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C20H23Cl2N7/c1-28-8-10-29(11-9-28)20-26-18(22)13-19(27-20)25-7-6-24-16-4-5-23-17-12-14(21)2-3-15(16)17/h2-5,12-13H,6-11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyXNKVSOWLPWBJTQ-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.61
Rot. Bonds6

About N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine

N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (PubChem CID 71736117) has the molecular formula C20H23Cl2N7 and a molecular weight of 432.36 g/mol. Its IUPAC name is N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
PubChem CID71736117
Molecular FormulaC20H23Cl2N7
Molecular Weight432.36 g/mol
Exact Mass431.14
IUPAC NameN'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
SMILESCN1CCN(c2nc(Cl)cc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1
InChIInChI=1S/C20H23Cl2N7/c1-28-8-10-29(11-9-28)20-26-18(22)13-19(27-20)25-7-6-24-16-4-5-23-17-12-14(21)2-3-15(16)17/h2-5,12-13H,6-11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyXNKVSOWLPWBJTQ-UHFFFAOYSA-N
XLogP3.61
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine (CID 71736117) is N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is CN1CCN(c2nc(Cl)cc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1.
What is the InChIKey of N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
The InChIKey is XNKVSOWLPWBJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7/c1-28-8-10-29(11-9-28)20-26-18(22)13-19(27-20)25-7-6-24-16-4-5-23-17-12-14(21)2-3-15(16)17/h2-5,12-13H,6-11H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine?
N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine has a molecular weight of 432.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 71736117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).