N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine

C25H33ClN6 — CID 70682872

IUPACN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1
InChIInChI=1S/C25H33ClN6/c1-19-17-24(31-25(30-19)32-15-7-4-8-16-32)29-13-6-3-2-5-12-27-22-11-14-28-23-18-20(26)9-10-21(22)23/h9-11,14,17-18H,2-8,12-13,15-16H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyWJCUMURYPFDXMY-UHFFFAOYSA-N
MW453.03 g/mol
LogP6.06
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine (PubChem CID 70682872) has the molecular formula C25H33ClN6 and a molecular weight of 453.03 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
PubChem CID70682872
Molecular FormulaC25H33ClN6
Molecular Weight453.03 g/mol
Exact Mass452.25
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
SMILESCc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1
InChIInChI=1S/C25H33ClN6/c1-19-17-24(31-25(30-19)32-15-7-4-8-16-32)29-13-6-3-2-5-12-27-22-11-14-28-23-18-20(26)9-10-21(22)23/h9-11,14,17-18H,2-8,12-13,15-16H2,1H3,(H,27,28)(H,29,30,31)
InChIKeyWJCUMURYPFDXMY-UHFFFAOYSA-N
XLogP6.06
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine (CID 70682872) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine is Cc1cc(NCCCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine?
The InChIKey is WJCUMURYPFDXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6/c1-19-17-24(31-25(30-19)32-15-7-4-8-16-32)29-13-6-3-2-5-12-27-22-11-14-28-23-18-20(26)9-10-21(22)23/h9-11,14,17-18H,2-8,12-13,15-16H2,1H3,(H,27,28)(H,29,30,31).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine?
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine has a molecular weight of 453.03 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine is sourced from PubChem (CID 70682872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).