(5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C148H152FN25O15S6 — CID 160834563

About (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 160834563) has the molecular formula C148H152FN25O15S6 and a molecular weight of 2732.40 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 160834563
• Molecular Formula: C148H152FN25O15S6
• Molecular Weight: 2732.40 g/mol
• Exact Mass: 2730.02
• IUPAC Name: (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: COc1ccncc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4c(-c5ccoc5)ccnc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cncc5ccccc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cncnc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCc4cnccc4-c4ccoc4)CC3)n2)S1
• InChI: InChI=1S/C26H25FN4O3S.C26H26N4O3S.2C26H26N4O2S.C23H26N4O3S.C21H23N5O2S/c27-26-21(20(6-9-29-26)17-7-10-34-15-17)14-30-18-3-1-16(2-4-18)11-24-28-8-5-19(31-24)12-23-22(32)13-25(33)35-23;31-23-14-25(32)34-24(23)13-21-7-11-28-26(30-21)29-20-5-2-17(3-6-20)1-4-18-15-27-10-8-22(18)19-9-12-33-16-19;31-22-15-25(32)33-23(22)14-21-10-12-27-24(30-21)13-17-6-8-20(9-7-17)29-16-19-4-1-3-18-5-2-11-28-26(18)19;31-23-13-26(32)33-24(23)12-21-9-10-28-25(30-21)11-17-5-7-20(8-6-17)29-16-19-15-27-14-18-3-1-2-4-22(18)19;1-30-20-7-8-24-13-16(20)14-26-17-4-2-15(3-5-17)10-22-25-9-6-18(27-22)11-21-19(28)12-23(29)31-21;27-18-9-21(28)29-19(18)8-17-5-6-24-20(26-17)7-14-1-3-16(4-2-14)25-12-15-10-22-13-23-11-15/h5-10,12,15-16,18,30H,1-4,11,13-14H2;7-13,15-17,20H,1-6,14H2,(H,28,29,30);1-5,10-12,14,17,20,29H,6-9,13,15-16H2;1-4,9-10,12,14-15,17,20,29H,5-8,11,13,16H2;6-9,11,13,15,17,26H,2-5,10,12,14H2,1H3;5-6,8,10-11,13-14,16,25H,1-4,7,9,12H2/b23-12-;24-13-;23-14-;24-12-;21-11-;19-8-
• InChIKey: SHGAKLUJXPOVLE-MFCMOHJFSA-N
• XLogP: 25.10
• TPSA: 557.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 39
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2732.40
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

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-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 160834563) is (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is COc1ccncc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4c(-c5ccoc5)ccnc4F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cncc5ccccc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cncnc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCc4cnccc4-c4ccoc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is SHGAKLUJXPOVLE-MFCMOHJFSA-N. The full InChI is InChI=1S/C26H25FN4O3S.C26H26N4O3S.2C26H26N4O2S.C23H26N4O3S.C21H23N5O2S/c27-26-21(20(6-9-29-26)17-7-10-34-15-17)14-30-18-3-1-16(2-4-18)11-24-28-8-5-19(31-24)12-23-22(32)13-25(33)35-23;31-23-14-25(32)34-24(23)13-21-7-11-28-26(30-21)29-20-5-2-17(3-6-20)1-4-18-15-27-10-8-22(18)19-9-12-33-16-19;31-22-15-25(32)33-23(22)14-21-10-12-27-24(30-21)13-17-6-8-20(9-7-17)29-16-19-4-1-3-18-5-2-11-28-26(18)19;31-23-13-26(32)33-24(23)12-21-9-10-28-25(30-21)11-17-5-7-20(8-6-17)29-16-19-15-27-14-18-3-1-2-4-22(18)19;1-30-20-7-8-24-13-16(20)14-26-17-4-2-15(3-5-17)10-22-25-9-6-18(27-22)11-21-19(28)12-23(29)31-21;27-18-9-21(28)29-19(18)8-17-5-6-24-20(26-17)7-14-1-3-16(4-2-14)25-12-15-10-22-13-23-11-15/h5-10,12,15-16,18,30H,1-4,11,13-14H2;7-13,15-17,20H,1-6,14H2,(H,28,29,30);1-5,10-12,14,17,20,29H,6-9,13,15-16H2;1-4,9-10,12,14-15,17,20,29H,5-8,11,13,16H2;6-9,11,13,15,17,26H,2-5,10,12,14H2,1H3;5-6,8,10-11,13-14,16,25H,1-4,7,9,12H2/b23-12-;24-13-;23-14-;24-12-;21-11-;19-8-.

What are the key properties of (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2732.40 g/mol, XLogP of 25.10, 39 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[[2-fluoro-4-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[2-[4-(furan-3-yl)-3-pyridinyl]ethyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(isoquinolin-4-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(4-methoxy-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-(quinolin-8-ylmethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160834563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).