4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol

C30H35F3N8O3S — CID 20743435

About 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol

4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 20743435) has the molecular formula C30H35F3N8O3S and a molecular weight of 644.72 g/mol. Its IUPAC name is 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 20743435
• Molecular Formula: C30H35F3N8O3S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.25
• IUPAC Name: 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol
• SMILES: CCn1cnc2c(Nc3ccc(S(=O)(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)nc(NC3CCC(O)CC3)nc21
• InChI: InChI=1S/C30H35F3N8O3S/c1-2-39-19-34-26-27(37-29(38-28(26)39)36-22-6-10-24(42)11-7-22)35-21-8-12-25(13-9-21)45(43,44)41-16-14-40(15-17-41)23-5-3-4-20(18-23)30(31,32)33/h3-5,8-9,12-13,18-19,22,24,42H,2,6-7,10-11,14-17H2,1H3,(H2,35,36,37,38)
• InChIKey: WCVHSDFFBZUOSD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol (CID 20743435) is 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol is CCn1cnc2c(Nc3ccc(S(=O)(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3)nc(NC3CCC(O)CC3)nc21.

What is the InChIKey of 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is WCVHSDFFBZUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3S/c1-2-39-19-34-26-27(37-29(38-28(26)39)36-22-6-10-24(42)11-7-22)35-21-8-12-25(13-9-21)45(43,44)41-16-14-40(15-17-41)23-5-3-4-20(18-23)30(31,32)33/h3-5,8-9,12-13,18-19,22,24,42H,2,6-7,10-11,14-17H2,1H3,(H2,35,36,37,38).

What are the key properties of 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol?

4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 644.72 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-ethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylanilino]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 20743435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).