6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C26H40FN7OS — CID 90751958

About 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 90751958) has the molecular formula C26H40FN7OS and a molecular weight of 517.72 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 90751958
• Molecular Formula: C26H40FN7OS
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.30
• IUPAC Name: 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OCCSC)c(F)c2)n1)C1CCCN1
• InChI: InChI=1S/C26H40FN7OS/c1-3-21(22-10-7-13-28-22)31-26-33-24(29-17-18-8-5-4-6-9-18)32-25(34-26)30-19-11-12-23(20(27)16-19)35-14-15-36-2/h11-12,16,18,21-22,28H,3-10,13-15,17H2,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: WEFKBECEDTUBRZ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 90751958) is 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(Nc1nc(NCC2CCCCC2)nc(Nc2ccc(OCCSC)c(F)c2)n1)C1CCCN1.

What is the InChIKey of 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is WEFKBECEDTUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN7OS/c1-3-21(22-10-7-13-28-22)31-26-33-24(29-17-18-8-5-4-6-9-18)32-25(34-26)30-19-11-12-23(20(27)16-19)35-14-15-36-2/h11-12,16,18,21-22,28H,3-10,13-15,17H2,1-2H3,(H3,29,30,31,32,33,34).

What are the key properties of 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 517.72 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(cyclohexylmethyl)-4-N-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 90751958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).