(5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C102H107F4N15O8S5 — CID 157470645

About (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 157470645) has the molecular formula C102H107F4N15O8S5 and a molecular weight of 1907.40 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 157470645
• Molecular Formula: C102H107F4N15O8S5
• Molecular Weight: 1907.40 g/mol
• Exact Mass: 1905.70
• IUPAC Name: (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: Cc1ncccc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(CCCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccc[nH]4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCCc4cccc(C(F)(F)F)c4F)CC3)n2)S1
• InChI: InChI=1S/C28H29N3O2S2.C26H27N5O2S.C25H25F4N3O2S.C23H26N4O2S/c32-25-17-28(33)35-26(25)16-23-11-13-29-27(31-23)15-20-9-7-19(8-10-20)3-1-4-22-5-2-6-24(30-22)21-12-14-34-18-21;32-22-15-25(33)34-23(22)14-20-9-12-28-24(31-20)13-17-5-7-19(8-6-17)30-16-18-3-1-11-29-26(18)21-4-2-10-27-21;26-23-16(5-2-6-19(23)25(27,28)29)4-1-3-15-7-9-17(10-8-15)31-24-30-12-11-18(32-24)13-21-20(33)14-22(34)35-21;1-15-17(3-2-9-24-15)14-26-18-6-4-16(5-7-18)11-22-25-10-8-19(27-22)12-21-20(28)13-23(29)30-21/h2,5-6,11-14,16,18-20H,1,3-4,7-10,15,17H2;1-4,9-12,14,17,19,27,30H,5-8,13,15-16H2;2,5-6,11-13,15,17H,1,3-4,7-10,14H2,(H,30,31,32);2-3,8-10,12,16,18,26H,4-7,11,13-14H2,1H3/b26-16-;23-14-;21-13-;21-12-
• InChIKey: BUZMFIFEZPCZSW-VQAZGSCUSA-N
• XLogP: 20.72
• TPSA: 330.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.40
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 157470645) is (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is Cc1ncccc1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(CCCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccc[nH]4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCC(CCCc4cccc(C(F)(F)F)c4F)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is BUZMFIFEZPCZSW-VQAZGSCUSA-N. The full InChI is InChI=1S/C28H29N3O2S2.C26H27N5O2S.C25H25F4N3O2S.C23H26N4O2S/c32-25-17-28(33)35-26(25)16-23-11-13-29-27(31-23)15-20-9-7-19(8-10-20)3-1-4-22-5-2-6-24(30-22)21-12-14-34-18-21;32-22-15-25(33)34-23(22)14-20-9-12-28-24(31-20)13-17-5-7-19(8-6-17)30-16-18-3-1-11-29-26(18)21-4-2-10-27-21;26-23-16(5-2-6-19(23)25(27,28)29)4-1-3-15-7-9-17(10-8-15)31-24-30-12-11-18(32-24)13-21-20(33)14-22(34)35-21;1-15-17(3-2-9-24-15)14-26-18-6-4-16(5-7-18)11-22-25-10-8-19(27-22)12-21-20(28)13-23(29)30-21/h2,5-6,11-14,16,18-20H,1,3-4,7-10,15,17H2;1-4,9-12,14,17,19,27,30H,5-8,13,15-16H2;2,5-6,11-13,15,17H,1,3-4,7-10,14H2,(H,30,31,32);2-3,8-10,12,16,18,26H,4-7,11,13-14H2,1H3/b26-16-;23-14-;21-13-;21-12-.

What are the key properties of (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1907.40 g/mol, XLogP of 20.72, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methyl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(1H-pyrrol-2-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[3-(6-thiophen-3-yl-2-pyridinyl)propyl]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 157470645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).