5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

C24H29F3N8O2 — CID 164621945

About 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 164621945) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
• PubChem CID: 164621945
• Molecular Formula: C24H29F3N8O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
• SMILES: CNc1nc(NCc2cc(C(=O)NCc3ccccc3C(F)(F)F)oc2C)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C24H29F3N8O2/c1-15-17(12-19(37-15)20(36)29-13-16-6-4-5-7-18(16)24(25,26)27)14-30-22-31-21(28-2)32-23(33-22)35-10-8-34(3)9-11-35/h4-7,12H,8-11,13-14H2,1-3H3,(H,29,36)(H2,28,30,31,32,33)
• InChIKey: BFTHHGXMGFSZDM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The IUPAC name of 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 164621945) is 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is CNc1nc(NCc2cc(C(=O)NCc3ccccc3C(F)(F)F)oc2C)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The InChIKey is BFTHHGXMGFSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-15-17(12-19(37-15)20(36)29-13-16-6-4-5-7-18(16)24(25,26)27)14-30-22-31-21(28-2)32-23(33-22)35-10-8-34(3)9-11-35/h4-7,12H,8-11,13-14H2,1-3H3,(H,29,36)(H2,28,30,31,32,33).

What are the key properties of 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 164621945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).