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

C25H38FN7O — CID 58786994

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

6-N-(cyclohexylmethyl)-2-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 58786994) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-2-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: 6-N-(cyclohexylmethyl)-2-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: 58786994
• Molecular Formula: C25H38FN7O
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.31
• IUPAC Name: 6-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CN(C)c1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1
• InChI: InChI=1S/C25H38FN7O/c1-4-33-14-8-11-20(33)17-32(2)25-30-23(27-16-18-9-6-5-7-10-18)29-24(31-25)28-19-12-13-22(34-3)21(26)15-19/h12-13,15,18,20H,4-11,14,16-17H2,1-3H3,(H2,27,28,29,30,31)
• InChIKey: YGZWFNZLYNMWBR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-2-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 6-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 58786994) is 6-N-(cyclohexylmethyl)-2-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 6-N-(cyclohexylmethyl)-2-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 6-N-(cyclohexylmethyl)-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CN(C)c1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.

What is the InChIKey of 6-N-(cyclohexylmethyl)-2-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 YGZWFNZLYNMWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-4-33-14-8-11-20(33)17-32(2)25-30-23(27-16-18-9-6-5-7-10-18)29-24(31-25)28-19-12-13-22(34-3)21(26)15-19/h12-13,15,18,20H,4-11,14,16-17H2,1-3H3,(H2,27,28,29,30,31).

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

6-N-(cyclohexylmethyl)-2-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 471.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(cyclohexylmethyl)-2-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 58786994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).