1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

C25H28F3N9O — CID 23155005

About 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23155005) has the molecular formula C25H28F3N9O and a molecular weight of 527.56 g/mol. Its IUPAC name is 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• PubChem CID: 23155005
• Molecular Formula: C25H28F3N9O
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• SMILES: CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCCN(C)C)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H28F3N9O/c1-29-22-21-23(32-14-31-22)37(15-33-21)19-8-6-17(7-9-19)34-24(38)35-18-5-4-16(13-30-10-11-36(2)3)20(12-18)25(26,27)28/h4-9,12,14-15,30H,10-11,13H2,1-3H3,(H,29,31,32)(H2,34,35,38)
• InChIKey: HJXPESDAGWBUFI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 112.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The IUPAC name of 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23155005) is 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The canonical SMILES for 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCCN(C)C)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The InChIKey is HJXPESDAGWBUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N9O/c1-29-22-21-23(32-14-31-22)37(15-33-21)19-8-6-17(7-9-19)34-24(38)35-18-5-4-16(13-30-10-11-36(2)3)20(12-18)25(26,27)28/h4-9,12,14-15,30H,10-11,13H2,1-3H3,(H,29,31,32)(H2,34,35,38).

What are the key properties of 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 527.56 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).