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

C26H27F3N10O — CID 154204693

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

4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 154204693) has the molecular formula C26H27F3N10O and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 154204693
• Molecular Formula: C26H27F3N10O
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.23
• IUPAC Name: 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncn(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C26H27F3N10O/c1-17-6-7-18(24(40)33-20-5-3-4-19(13-20)26(27,28)29)12-21(17)34-25-32-16-39(36-25)23-14-22(30-15-31-23)35-38-10-8-37(2)9-11-38/h3-7,12-16H,8-11H2,1-2H3,(H,33,40)(H,34,36)(H,30,31,35)
• InChIKey: DNBUWMTVXNAYFM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 154204693) is 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncn(-c2cc(NN3CCN(C)CC3)ncn2)n1.

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

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

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

4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154204693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).