(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C77H77F3N22O9S4 — CID 159695048

About (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159695048) has the molecular formula C77H77F3N22O9S4 and a molecular weight of 1639.87 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159695048
• Molecular Formula: C77H77F3N22O9S4
• Molecular Weight: 1639.87 g/mol
• Exact Mass: 1638.51
• IUPAC Name: (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.CCCN1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)n2)S1
• InChI: InChI=1S/C25H23N5O3S.C19H18FN5O2S.C18H17F2N7O2S.C15H19N5O2S/c31-23-22(34-25(32)28-23)16-19-10-11-26-24(27-19)30-14-12-29(13-15-30)20-6-8-21(9-7-20)33-17-18-4-2-1-3-5-18;1-12-2-3-15(14(20)10-12)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16;1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12;1-2-5-19-6-8-20(9-7-19)14-16-4-3-11(17-14)10-12-13(21)18-15(22)23-12/h1-11,16H,12-15,17H2,(H,28,31,32);2-5,10-11H,6-9H2,1H3,(H,23,26,27);2-5,10H,6-9H2,1H3,(H,25,28,29);3-4,10H,2,5-9H2,1H3,(H,18,21,22)/b22-16-;16-11-;2*12-10-
• InChIKey: MWXAIESLHOBNSY-QWTKSUIKSA-N
• XLogP: 9.64
• TPSA: 348.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.87
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159695048) is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1ccnc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.CCCN1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Cc1ccc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c(F)c1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MWXAIESLHOBNSY-QWTKSUIKSA-N. The full InChI is InChI=1S/C25H23N5O3S.C19H18FN5O2S.C18H17F2N7O2S.C15H19N5O2S/c31-23-22(34-25(32)28-23)16-19-10-11-26-24(27-19)30-14-12-29(13-15-30)20-6-8-21(9-7-20)33-17-18-4-2-1-3-5-18;1-12-2-3-15(14(20)10-12)24-6-8-25(9-7-24)18-21-5-4-13(22-18)11-16-17(26)23-19(27)28-16;1-18(19,20)13-3-5-22-16(24-13)27-8-6-26(7-9-27)15-21-4-2-11(23-15)10-12-14(28)25-17(29)30-12;1-2-5-19-6-8-20(9-7-19)14-16-4-3-11(17-14)10-12-13(21)18-15(22)23-12/h1-11,16H,12-15,17H2,(H,28,31,32);2-5,10-11H,6-9H2,1H3,(H,23,26,27);2-5,10H,6-9H2,1H3,(H,25,28,29);3-4,10H,2,5-9H2,1H3,(H,18,21,22)/b22-16-;16-11-;2*12-10-.

What are the key properties of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1639.87 g/mol, XLogP of 9.64, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159695048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).