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

C28H34F3N9O — CID 23154917

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

1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23154917) has the molecular formula C28H34F3N9O and a molecular weight of 569.64 g/mol. Its IUPAC name is 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• PubChem CID: 23154917
• Molecular Formula: C28H34F3N9O
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.28
• IUPAC Name: 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
• SMILES: CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CCNCCCCN(C)C)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H34F3N9O/c1-32-25-24-26(35-17-34-25)40(18-36-24)22-10-8-20(9-11-22)37-27(41)38-21-7-6-19(23(16-21)28(29,30)31)12-14-33-13-4-5-15-39(2)3/h6-11,16-18,33H,4-5,12-15H2,1-3H3,(H,32,34,35)(H2,37,38,41)
• InChIKey: AWDPFBICLORWQN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 112.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.99
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-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?

The IUPAC name of 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23154917) is 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

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

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

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

The InChIKey is AWDPFBICLORWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N9O/c1-32-25-24-26(35-17-34-25)40(18-36-24)22-10-8-20(9-11-22)37-27(41)38-21-7-6-19(23(16-21)28(29,30)31)12-14-33-13-4-5-15-39(2)3/h6-11,16-18,33H,4-5,12-15H2,1-3H3,(H,32,34,35)(H2,37,38,41).

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

1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 569.64 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23154917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).