5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H25F3N6O2S — CID 123329961

About 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123329961) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123329961
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4-c4ccccc4C(F)(F)F)CC3)n2)S1
• InChI: InChI=1S/C27H25F3N6O2S/c28-27(29,30)21-6-2-1-5-20(21)23-16(4-3-12-31-23)15-33-17-7-9-18(10-8-17)34-25-32-13-11-19(35-25)14-22-24(37)36-26(38)39-22/h1-6,11-14,17-18,33H,7-10,15H2,(H,32,34,35)(H,36,37,38)
• InChIKey: QKPQGMQHTHRNNQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123329961) is 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4-c4ccccc4C(F)(F)F)CC3)n2)S1.

What is the InChIKey of 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QKPQGMQHTHRNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c28-27(29,30)21-6-2-1-5-20(21)23-16(4-3-12-31-23)15-33-17-7-9-18(10-8-17)34-25-32-13-11-19(35-25)14-22-24(37)36-26(38)39-22/h1-6,11-14,17-18,33H,7-10,15H2,(H,32,34,35)(H,36,37,38).

What are the key properties of 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 554.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123329961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).