1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride

C26H39ClFN7O2 — CID 69485043

About 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride

1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride (PubChem CID 69485043) has the molecular formula C26H39ClFN7O2 and a molecular weight of 536.10 g/mol. Its IUPAC name is 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride.

Molecular Properties

• Compound Name: 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride
• PubChem CID: 69485043
• Molecular Formula: C26H39ClFN7O2
• Molecular Weight: 536.10 g/mol
• Exact Mass: 535.28
• IUPAC Name: 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride
• SMILES: CC[N+]1(C(C)=O)CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.[Cl-]
• InChI: InChI=1S/C26H39FN7O2.ClH/c1-4-34(18(2)35)14-8-11-21(34)17-29-25-31-24(28-16-19-9-6-5-7-10-19)32-26(33-25)30-20-12-13-23(36-3)22(27)15-20;/h12-13,15,19,21H,4-11,14,16-17H2,1-3H3,(H3,28,29,30,31,32,33);1H/q+1;/p-1
• InChIKey: LNFZBKQNSGGCDR-UHFFFAOYSA-M
• XLogP: 1.72
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.10
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride?

The IUPAC name of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride (CID 69485043) is 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride.

What is the SMILES notation for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride?

The canonical SMILES for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride is CC[N+]1(C(C)=O)CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.[Cl-].

What is the InChIKey of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride?

The InChIKey is LNFZBKQNSGGCDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H39FN7O2.ClH/c1-4-34(18(2)35)14-8-11-21(34)17-29-25-31-24(28-16-19-9-6-5-7-10-19)32-26(33-25)30-20-12-13-23(36-3)22(27)15-20;/h12-13,15,19,21H,4-11,14,16-17H2,1-3H3,(H3,28,29,30,31,32,33);1H/q+1;/p-1.

What are the key properties of 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride?

1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride has a molecular weight of 536.10 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[4-(cyclohexylmethylamino)-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-ethylpyrrolidin-1-ium-1-yl]ethanone chloride is sourced from PubChem (CID 69485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).