5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H31N7O2S — CID 154062430

About 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062430) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062430
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)c1cccc(-c2cccc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)c1
• InChI: InChI=1S/C28H31N7O2S/c1-34(2)23-7-3-5-20(15-23)24-8-4-6-22(31-24)18-29-17-19-10-13-35(14-11-19)27-30-12-9-21(32-27)16-25-26(36)33-28(37)38-25/h3-9,12,15-16,19,29H,10-11,13-14,17-18H2,1-2H3,(H,33,36,37)
• InChIKey: VYPIDUDPWAAVLH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062430) is 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1cccc(-c2cccc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)n2)c1.

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

The InChIKey is VYPIDUDPWAAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-34(2)23-7-3-5-20(15-23)24-8-4-6-22(31-24)18-29-17-19-10-13-35(14-11-19)27-30-12-9-21(32-27)16-25-26(36)33-28(37)38-25/h3-9,12,15-16,19,29H,10-11,13-14,17-18H2,1-2H3,(H,33,36,37).

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

5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.67 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-[3-(dimethylamino)phenyl]-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).