(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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

C97H108F2N32O15S6 — CID 161407200

About (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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 161407200) has the molecular formula C97H108F2N32O15S6 and a molecular weight of 2192.54 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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: 161407200
• Molecular Formula: C97H108F2N32O15S6
• Molecular Weight: 2192.54 g/mol
• Exact Mass: 2190.70
• IUPAC Name: (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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.CCN(C(C)=O)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN(C)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN1CCC(N(C)c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CC(=O)N(Cc4ccccc4)[C@@H](CO)C3)n2)S1
• InChI: InChI=1S/C20H19N5O4S.C18H17F2N7O2S.C16H19N5O3S.C15H19N5O2S.2C14H17N5O2S/c26-12-15-10-24(11-17(27)25(15)9-13-4-2-1-3-5-13)19-21-7-6-14(22-19)8-16-18(28)23-20(29)30-16;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;1-3-21(10(2)22)12-5-7-20(9-12)15-17-6-4-11(18-15)8-13-14(23)19-16(24)25-13;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;1-18-6-4-10(8-18)19(2)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11;1-18(2)10-4-6-19(8-10)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11/h1-8,15,26H,9-12H2,(H,23,28,29);2-5,10H,6-9H2,1H3,(H,25,28,29);4,6,8,12H,3,5,7,9H2,1-2H3,(H,19,23,24);3-4,10H,2,5-9H2,1H3,(H,18,21,22);2*3,5,7,10H,4,6,8H2,1-2H3,(H,17,20,21)/b16-8-;12-10-;13-8-;12-10-;2*11-7-/t15-;;;;;/m1...../s1
• InChIKey: VUZOVDNGIJVXOY-LOPAATDRSA-N
• XLogP: 7.50
• TPSA: 550.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.54
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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 161407200) is (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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.CCN(C(C)=O)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN(C)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN1CCC(N(C)c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CC(=O)N(Cc4ccccc4)[C@@H](CO)C3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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 VUZOVDNGIJVXOY-LOPAATDRSA-N. The full InChI is InChI=1S/C20H19N5O4S.C18H17F2N7O2S.C16H19N5O3S.C15H19N5O2S.2C14H17N5O2S/c26-12-15-10-24(11-17(27)25(15)9-13-4-2-1-3-5-13)19-21-7-6-14(22-19)8-16-18(28)23-20(29)30-16;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;1-3-21(10(2)22)12-5-7-20(9-12)15-17-6-4-11(18-15)8-13-14(23)19-16(24)25-13;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;1-18-6-4-10(8-18)19(2)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11;1-18(2)10-4-6-19(8-10)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11/h1-8,15,26H,9-12H2,(H,23,28,29);2-5,10H,6-9H2,1H3,(H,25,28,29);4,6,8,12H,3,5,7,9H2,1-2H3,(H,19,23,24);3-4,10H,2,5-9H2,1H3,(H,18,21,22);2*3,5,7,10H,4,6,8H2,1-2H3,(H,17,20,21)/b16-8-;12-10-;13-8-;12-10-;2*11-7-/t15-;;;;;/m1...../s1.

What are the key properties of (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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 2192.54 g/mol, XLogP of 7.50, 23 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-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-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]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 161407200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).