3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H27F3N10O — CID 25129395

About 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25129395) has the molecular formula C26H27F3N10O and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25129395
• Molecular Formula: C26H27F3N10O
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.23
• IUPAC Name: 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnn1-c1cc(N)ncn1
• InChI: InChI=1S/C26H27F3N10O/c1-16-3-4-17(9-21(16)36-25-33-15-34-39(25)23-13-22(30)31-14-32-23)24(40)35-19-10-18(26(27,28)29)11-20(12-19)38-7-5-37(2)6-8-38/h3-4,9-15H,5-8H2,1-2H3,(H,35,40)(H2,30,31,32)(H,33,34,36)
• InChIKey: YJRMVUMLUFJGNO-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 130.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25129395) is 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnn1-c1cc(N)ncn1.

What is the InChIKey of 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is YJRMVUMLUFJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N10O/c1-16-3-4-17(9-21(16)36-25-33-15-34-39(25)23-13-22(30)31-14-32-23)24(40)35-19-10-18(26(27,28)29)11-20(12-19)38-7-5-37(2)6-8-38/h3-4,9-15H,5-8H2,1-2H3,(H,35,40)(H2,30,31,32)(H,33,34,36).

What are the key properties of 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25129395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).