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

C20H30FN7O — CID 142961089

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

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (PubChem CID 142961089) has the molecular formula C20H30FN7O and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 142961089
• Molecular Formula: C20H30FN7O
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.25
• IUPAC Name: 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C)C)n1
• InChI: InChI=1S/C20H30FN7O/c1-5-28-10-6-7-15(28)12-22-18-25-19(23-13(2)3)27-20(26-18)24-14-8-9-17(29-4)16(21)11-14/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H3,22,23,24,25,26,27)
• InChIKey: LAOXMJKDGAQKNZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 87.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine (CID 142961089) is 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine.

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

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

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

The InChIKey is LAOXMJKDGAQKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN7O/c1-5-28-10-6-7-15(28)12-22-18-25-19(23-13(2)3)27-20(26-18)24-14-8-9-17(29-4)16(21)11-14/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H3,22,23,24,25,26,27).

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

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 403.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 142961089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).