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

C27H30N8O2S — CID 154062141

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

5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062141) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062141
• Molecular Formula: C27H30N8O2S
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.22
• IUPAC Name: 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)c1ncc(-c2ccccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
• InChI: InChI=1S/C27H30N8O2S/c1-34(2)25-30-16-20(17-31-25)22-6-4-3-5-19(22)15-28-14-18-8-11-35(12-9-18)26-29-10-7-21(32-26)13-23-24(36)33-27(37)38-23/h3-7,10,13,16-18,28H,8-9,11-12,14-15H2,1-2H3,(H,33,36,37)
• InChIKey: IXMSWXBRVRSYKK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062141) is 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ncc(-c2ccccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1.

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

The InChIKey is IXMSWXBRVRSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-34(2)25-30-16-20(17-31-25)22-6-4-3-5-19(22)15-28-14-18-8-11-35(12-9-18)26-29-10-7-21(32-26)13-23-24(36)33-27(37)38-23/h3-7,10,13,16-18,28H,8-9,11-12,14-15H2,1-2H3,(H,33,36,37).

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

5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 530.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).