bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C119H137N21O20P2S7 — CID 159014629

About bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159014629) has the molecular formula C119H137N21O20P2S7 and a molecular weight of 2467.95 g/mol. Its IUPAC name is bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159014629
• Molecular Formula: C119H137N21O20P2S7
• Molecular Weight: 2467.95 g/mol
• Exact Mass: 2465.79
• IUPAC Name: bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CC1CCC(Cc2nccc(/C=C3\SC(=O)N(COP(=O)(O)O)C3=O)n2)CC1.CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(NCc2cccc3ccccc23)CC1.NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.NCC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1S/C(=C\c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)C(=O)N1COP(=O)(O)O
• InChI: InChI=1S/C27H28N4O2S.C26H28N5O6PS2.C17H22N3O6PS.C17H21N3O2S.2C16H19N3O2S/c1-31(27-28-14-13-21(30-27)15-25-24(32)16-26(33)34-25)22-11-9-20(10-12-22)29-17-19-7-4-6-18-5-2-3-8-23(18)19;32-25-23(40-26(33)31(25)16-37-38(34,35)36)13-20-8-10-27-24(30-20)12-17-4-6-19(7-5-17)28-14-21-2-1-3-22(29-21)18-9-11-39-15-18;1-11-2-4-12(5-3-11)8-15-18-7-6-13(19-15)9-14-16(21)20(17(22)28-14)10-26-27(23,24)25;18-10-12-3-1-11(2-4-12)7-16-19-6-5-13(20-16)8-15-14(21)9-17(22)23-15;2*17-11-3-1-10(2-4-11)7-15-18-6-5-12(19-15)8-14-13(20)9-16(21)22-14/h2-8,13-15,20,22,29H,9-12,16-17H2,1H3;1-3,8-11,13,15,17,19,28H,4-7,12,14,16H2,(H2,34,35,36);6-7,9,11-12H,2-5,8,10H2,1H3,(H2,23,24,25);5-6,8,11-12H,1-4,7,9-10,18H2;2*5-6,8,10-11H,1-4,7,9,17H2/b25-15-;23-13-;14-9-;15-8-;2*14-8-
• InChIKey: JSXXDOFLTXWVDA-LKPRIHNHSA-N
• XLogP: 18.86
• TPSA: 617.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2467.95
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159014629) is bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CC1CCC(Cc2nccc(/C=C3\SC(=O)N(COP(=O)(O)O)C3=O)n2)CC1.CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(NCc2cccc3ccccc23)CC1.NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.NC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.NCC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1S/C(=C\c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)C(=O)N1COP(=O)(O)O.

What is the InChIKey of bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is JSXXDOFLTXWVDA-LKPRIHNHSA-N. The full InChI is InChI=1S/C27H28N4O2S.C26H28N5O6PS2.C17H22N3O6PS.C17H21N3O2S.2C16H19N3O2S/c1-31(27-28-14-13-21(30-27)15-25-24(32)16-26(33)34-25)22-11-9-20(10-12-22)29-17-19-7-4-6-18-5-2-3-8-23(18)19;32-25-23(40-26(33)31(25)16-37-38(34,35)36)13-20-8-10-27-24(30-20)12-17-4-6-19(7-5-17)28-14-21-2-1-3-22(29-21)18-9-11-39-15-18;1-11-2-4-12(5-3-11)8-15-18-7-6-13(19-15)9-14-16(21)20(17(22)28-14)10-26-27(23,24)25;18-10-12-3-1-11(2-4-12)7-16-19-6-5-13(20-16)8-15-14(21)9-17(22)23-15;2*17-11-3-1-10(2-4-11)7-15-18-6-5-12(19-15)8-14-13(20)9-16(21)22-14/h2-8,13-15,20,22,29H,9-12,16-17H2,1H3;1-3,8-11,13,15,17,19,28H,4-7,12,14,16H2,(H2,34,35,36);6-7,9,11-12H,2-5,8,10H2,1H3,(H2,23,24,25);5-6,8,11-12H,1-4,7,9-10,18H2;2*5-6,8,10-11H,1-4,7,9,17H2/b25-15-;23-13-;14-9-;15-8-;2*14-8-.

What are the key properties of bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2467.95 g/mol, XLogP of 18.86, 32 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5Z)-5-[[2-[(4-aminocyclohexyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);(5Z)-5-[[2-[[4-(aminomethyl)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;[(5Z)-5-[[2-[(4-methylcyclohexyl)methyl]pyrimidin-4-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[methyl-[4-(naphthalen-1-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159014629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).