1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

C27H30F3N9O — CID 23155077

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23155077) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• PubChem CID: 23155077
• Molecular Formula: C27H30F3N9O
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.25
• IUPAC Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-n4cnc5c(NC)ncnc54)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H30F3N9O/c1-3-37-10-12-38(13-11-37)15-18-4-5-20(14-22(18)27(28,29)30)36-26(40)35-19-6-8-21(9-7-19)39-17-34-23-24(31-2)32-16-33-25(23)39/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,31,32,33)(H2,35,36,40)
• InChIKey: FIIKVHKDGXXDDW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23155077) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-n4cnc5c(NC)ncnc54)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The InChIKey is FIIKVHKDGXXDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-3-37-10-12-38(13-11-37)15-18-4-5-20(14-22(18)27(28,29)30)36-26(40)35-19-6-8-21(9-7-19)39-17-34-23-24(31-2)32-16-33-25(23)39/h4-9,14,16-17H,3,10-13,15H2,1-2H3,(H,31,32,33)(H2,35,36,40).

What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 553.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).