(5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C111H117ClFN21O12S5 — CID 158771632

About (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158771632) has the molecular formula C111H117ClFN21O12S5 and a molecular weight of 2152.08 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158771632
• Molecular Formula: C111H117ClFN21O12S5
• Molecular Weight: 2152.08 g/mol
• Exact Mass: 2149.75
• IUPAC Name: (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(=O)[nH]n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cnccc4Cl)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCc4cccnc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(NC3CCC(CCc4ccc5occc5c4)CC3)n2)S1
• InChI: InChI=1S/C24H24N4O3S.C22H23ClN4O2S.C22H23FN4O2S.C22H24N4O2S.C21H23N5O3S/c29-22-21(32-24(30)28-22)14-19-9-11-25-23(27-19)26-18-6-3-15(4-7-18)1-2-16-5-8-20-17(13-16)10-12-31-20;23-18-6-7-24-12-15(18)13-26-16-3-1-14(2-4-16)9-21-25-8-5-17(27-21)10-20-19(28)11-22(29)30-20;23-21-15(2-1-10-24-21)6-3-14-4-7-16(8-5-14)26-22-25-11-9-17(27-22)12-19-18(28)13-20(29)30-19;27-19-12-22(28)29-20(19)11-18-7-9-24-21(26-18)10-15-3-5-17(6-4-15)25-14-16-2-1-8-23-13-16;27-17-11-21(29)30-18(17)10-15-7-8-22-19(24-15)9-13-1-3-14(4-2-13)23-12-16-5-6-20(28)26-25-16/h5,8-15,18H,1-4,6-7H2,(H,25,26,27)(H,28,29,30);5-8,10,12,14,16,26H,1-4,9,11,13H2;1-2,9-12,14,16H,3-8,13H2,(H,25,26,27);1-2,7-9,11,13,15,17,25H,3-6,10,12,14H2;5-8,10,13-14,23H,1-4,9,11-12H2,(H,26,28)/b21-14-;20-10-;19-12-;20-11-;18-10-
• InChIKey: IPYBRRHTPSMFOT-OLWTUCCNSA-N
• XLogP: 18.69
• TPSA: 469.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.08
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158771632) is (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(=O)[nH]n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cnccc4Cl)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCc4cccnc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(NC3CCC(CCc4ccc5occc5c4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is IPYBRRHTPSMFOT-OLWTUCCNSA-N. The full InChI is InChI=1S/C24H24N4O3S.C22H23ClN4O2S.C22H23FN4O2S.C22H24N4O2S.C21H23N5O3S/c29-22-21(32-24(30)28-22)14-19-9-11-25-23(27-19)26-18-6-3-15(4-7-18)1-2-16-5-8-20-17(13-16)10-12-31-20;23-18-6-7-24-12-15(18)13-26-16-3-1-14(2-4-16)9-21-25-8-5-17(27-21)10-20-19(28)11-22(29)30-20;23-21-15(2-1-10-24-21)6-3-14-4-7-16(8-5-14)26-22-25-11-9-17(27-22)12-19-18(28)13-20(29)30-19;27-19-12-22(28)29-20(19)11-18-7-9-24-21(26-18)10-15-3-5-17(6-4-15)25-14-16-2-1-8-23-13-16;27-17-11-21(29)30-18(17)10-15-7-8-22-19(24-15)9-13-1-3-14(4-2-13)23-12-16-5-6-20(28)26-25-16/h5,8-15,18H,1-4,6-7H2,(H,25,26,27)(H,28,29,30);5-8,10,12,14,16,26H,1-4,9,11,13H2;1-2,9-12,14,16H,3-8,13H2,(H,25,26,27);1-2,7-9,11,13,15,17,25H,3-6,10,12,14H2;5-8,10,13-14,23H,1-4,9,11-12H2,(H,26,28)/b21-14-;20-10-;19-12-;20-11-;18-10-.

What are the key properties of (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2152.08 g/mol, XLogP of 18.69, 30 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[2-(1-benzofuran-5-yl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-chloro-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-(2-fluoro-3-pyridinyl)ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-oxo-1H-pyridazin-3-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).