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

C26H27F4N11O — CID 25133490

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (PubChem CID 25133490) has the molecular formula C26H27F4N11O and a molecular weight of 585.57 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
• PubChem CID: 25133490
• Molecular Formula: C26H27F4N11O
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ncnn1-c1cc(NN2CCN(C)CC2)ncn1
• InChI: InChI=1S/C26H27F4N11O/c1-16-3-4-18(36-25(42)35-17-5-6-20(27)19(11-17)26(28,29)30)12-21(16)37-24-33-15-34-41(24)23-13-22(31-14-32-23)38-40-9-7-39(2)8-10-40/h3-6,11-15H,7-10H2,1-2H3,(H,31,32,38)(H,33,34,37)(H2,35,36,42)
• InChIKey: YXKFNIYQDPGWFM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 128.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (CID 25133490) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.

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

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ncnn1-c1cc(NN2CCN(C)CC2)ncn1.

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

The InChIKey is YXKFNIYQDPGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N11O/c1-16-3-4-18(36-25(42)35-17-5-6-20(27)19(11-17)26(28,29)30)12-21(16)37-24-33-15-34-41(24)23-13-22(31-14-32-23)38-40-9-7-39(2)8-10-40/h3-6,11-15H,7-10H2,1-2H3,(H,31,32,38)(H,33,34,37)(H2,35,36,42).

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea has a molecular weight of 585.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 25133490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).