2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine

C29H39FN6O4 — CID 68786982

About 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine

2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 68786982) has the molecular formula C29H39FN6O4 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 68786982
• Molecular Formula: C29H39FN6O4
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.30
• IUPAC Name: 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine
• SMILES: CCOc1cc(CN2CCC(Nc3nc(NCCOC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H39FN6O4/c1-5-39-24-17-20(18-25(40-6-2)26(24)21-7-9-22(30)10-8-21)19-36-14-11-23(12-15-36)32-28-33-27(31-13-16-37-3)34-29(35-28)38-4/h7-10,17-18,23H,5-6,11-16,19H2,1-4H3,(H2,31,32,33,34,35)
• InChIKey: PITCCZUXWSVGLL-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 102.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine (CID 68786982) is 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine is CCOc1cc(CN2CCC(Nc3nc(NCCOC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is PITCCZUXWSVGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O4/c1-5-39-24-17-20(18-25(40-6-2)26(24)21-7-9-22(30)10-8-21)19-36-14-11-23(12-15-36)32-28-33-27(31-13-16-37-3)34-29(35-28)38-4/h7-10,17-18,23H,5-6,11-16,19H2,1-4H3,(H2,31,32,33,34,35).

What are the key properties of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine?

2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 554.67 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-(2-methoxyethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 68786982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).