5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H27F2N5O2S — CID 123614488

About 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123614488) has the molecular formula C28H27F2N5O2S and a molecular weight of 535.62 g/mol. Its IUPAC name is 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123614488
• Molecular Formula: C28H27F2N5O2S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.19
• IUPAC Name: 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(c1nccc(C=C2SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1
• InChI: InChI=1S/C28H27F2N5O2S/c1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30/h2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37)
• InChIKey: YSFIWBAUJSUBGE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123614488) is 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(c1nccc(C=C2SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.

What is the InChIKey of 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YSFIWBAUJSUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2S/c1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30/h2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37).

What are the key properties of 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 535.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123614488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).