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

C33H30F2N6O2S — CID 123767683

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

5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123767683) has the molecular formula C33H30F2N6O2S and a molecular weight of 612.71 g/mol. Its IUPAC name is 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123767683
• Molecular Formula: C33H30F2N6O2S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.21
• IUPAC Name: 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1
• InChI: InChI=1S/C33H30F2N6O2S/c34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29/h1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43)
• InChIKey: UHBWRYYHIMEEGV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
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-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123767683) is 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1.

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

The InChIKey is UHBWRYYHIMEEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O2S/c34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29/h1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43).

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

5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 612.71 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123767683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).