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

C24H23FN6O2S2 — CID 66570914

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

(5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66570914) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 66570914
• Molecular Formula: C24H23FN6O2S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.13
• IUPAC Name: (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4nc(-c5ccsc5)ccc4F)CC3)n2)S1
• InChI: InChI=1S/C24H23FN6O2S2/c25-18-1-2-19(16-6-10-34-14-16)29-20(18)13-26-12-15-4-8-31(9-5-15)23-27-7-3-17(28-23)11-21-22(32)30-24(33)35-21/h1-3,6-7,10-11,14-15,26H,4-5,8-9,12-13H2,(H,30,32,33)/b21-11-
• InChIKey: LEISNDDPRMPSAQ-NHDPSOOVSA-N
• XLogP: 4.07
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.07
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 (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 66570914) is (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4nc(-c5ccsc5)ccc4F)CC3)n2)S1.

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

The InChIKey is LEISNDDPRMPSAQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c25-18-1-2-19(16-6-10-34-14-16)29-20(18)13-26-12-15-4-8-31(9-5-15)23-27-7-3-17(28-23)11-21-22(32)30-24(33)35-21/h1-3,6-7,10-11,14-15,26H,4-5,8-9,12-13H2,(H,30,32,33)/b21-11-.

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

(5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 510.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66570914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).