6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine

C31H50FN7O5 — CID 11410999

About 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11410999) has the molecular formula C31H50FN7O5 and a molecular weight of 619.78 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 11410999
• Molecular Formula: C31H50FN7O5
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.39
• IUPAC Name: 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: COCCOCCOCCOCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1
• InChI: InChI=1S/C31H50FN7O5/c1-40-15-16-43-19-20-44-18-17-42-14-13-39-12-6-9-26(39)23-34-30-36-29(33-22-24-7-4-3-5-8-24)37-31(38-30)35-25-10-11-28(41-2)27(32)21-25/h10-11,21,24,26H,3-9,12-20,22-23H2,1-2H3,(H3,33,34,35,36,37,38)
• InChIKey: WYNUNJANMMCQMT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 124.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 11410999) is 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine is COCCOCCOCCOCCN1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.

What is the InChIKey of 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is WYNUNJANMMCQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50FN7O5/c1-40-15-16-43-19-20-44-18-17-42-14-13-39-12-6-9-26(39)23-34-30-36-29(33-22-24-7-4-3-5-8-24)37-31(38-30)35-25-10-11-28(41-2)27(32)21-25/h10-11,21,24,26H,3-9,12-20,22-23H2,1-2H3,(H3,33,34,35,36,37,38).

What are the key properties of 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine?

6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 619.78 g/mol, XLogP of 4.33, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(cyclohexylmethyl)-2-N-(3-fluoro-4-methoxyphenyl)-4-N-[[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrrolidin-2-yl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11410999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).