N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine

C22H24ClF3N6 — CID 155809149

About N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 155809149) has the molecular formula C22H24ClF3N6 and a molecular weight of 464.92 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
• PubChem CID: 155809149
• Molecular Formula: C22H24ClF3N6
• Molecular Weight: 464.92 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine
• SMILES: FC(F)(F)c1cc(N2CCCCC2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1
• InChI: InChI=1S/C22H24ClF3N6/c23-15-5-6-16-17(7-10-28-18(16)13-15)27-8-4-9-29-21-30-19(22(24,25)26)14-20(31-21)32-11-2-1-3-12-32/h5-7,10,13-14H,1-4,8-9,11-12H2,(H,27,28)(H,29,30,31)
• InChIKey: NVNNZQOYECXNKS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.92
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine (CID 155809149) is N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is FC(F)(F)c1cc(N2CCCCC2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?

The InChIKey is NVNNZQOYECXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6/c23-15-5-6-16-17(7-10-28-18(16)13-15)27-8-4-9-29-21-30-19(22(24,25)26)14-20(31-21)32-11-2-1-3-12-32/h5-7,10,13-14H,1-4,8-9,11-12H2,(H,27,28)(H,29,30,31).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine?

N-(7-chloroquinolin-4-yl)-N'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 464.92 g/mol, XLogP of 5.60, 7 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'-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 155809149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).