2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine

C24H36FN7O — CID 11168658

About 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 11168658) has the molecular formula C24H36FN7O and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 11168658
• Molecular Formula: C24H36FN7O
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.30
• IUPAC Name: 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N(C)C2CCCCC2)n1
• InChI: InChI=1S/C24H36FN7O/c1-4-32-14-8-11-19(32)16-26-22-28-23(27-17-12-13-21(33-3)20(25)15-17)30-24(29-22)31(2)18-9-6-5-7-10-18/h12-13,15,18-19H,4-11,14,16H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: MKYJCICYMLOSND-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 11168658) is 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(N(C)C2CCCCC2)n1.

What is the InChIKey of 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is MKYJCICYMLOSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O/c1-4-32-14-8-11-19(32)16-26-22-28-23(27-17-12-13-21(33-3)20(25)15-17)30-24(29-22)31(2)18-9-6-5-7-10-18/h12-13,15,18-19H,4-11,14,16H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine?

2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 457.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11168658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).