1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

C31H37F3N10O — CID 68704956

About 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea

1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (PubChem CID 68704956) has the molecular formula C31H37F3N10O and a molecular weight of 622.70 g/mol. Its IUPAC name is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
• PubChem CID: 68704956
• Molecular Formula: C31H37F3N10O
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.31
• IUPAC Name: 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
• SMILES: CCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(Nc4cc(C)nn4-c4cc(NC)ncn4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H37F3N10O/c1-5-42-8-10-43(11-9-42)18-22-13-23(31(32,33)34)15-25(14-22)39-30(45)38-24-7-6-20(2)26(16-24)40-29-12-21(3)41-44(29)28-17-27(35-4)36-19-37-28/h6-7,12-17,19,40H,5,8-11,18H2,1-4H3,(H,35,36,37)(H2,38,39,45)
• InChIKey: KKKOTBORUHUINR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 115.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea (CID 68704956) is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea.

What is the SMILES notation for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The canonical SMILES for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is CCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(Nc4cc(C)nn4-c4cc(NC)ncn4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

The InChIKey is KKKOTBORUHUINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N10O/c1-5-42-8-10-43(11-9-42)18-22-13-23(31(32,33)34)15-25(14-22)39-30(45)38-24-7-6-20(2)26(16-24)40-29-12-21(3)41-44(29)28-17-27(35-4)36-19-37-28/h6-7,12-17,19,40H,5,8-11,18H2,1-4H3,(H,35,36,37)(H2,38,39,45).

What are the key properties of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea?

1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea has a molecular weight of 622.70 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 68704956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).