(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C122H114F8N22O8S4 — CID 162212601

About (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 162212601) has the molecular formula C122H114F8N22O8S4 and a molecular weight of 2296.65 g/mol. Its IUPAC name is (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 162212601
• Molecular Formula: C122H114F8N22O8S4
• Molecular Weight: 2296.65 g/mol
• Exact Mass: 2294.79
• IUPAC Name: (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2cnccc2-c2c(F)cccc2F)CC1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1
• InChI: InChI=1S/C34H31F2N5O2S.C33H30F2N6O2S.C28H27F2N5O2S.C27H26F2N6O2S/c35-28-11-6-12-29(36)31(28)27-10-5-4-9-23(27)20-38-24-13-15-26(16-14-24)41(21-22-7-2-1-3-8-22)33-37-18-17-25(39-33)19-30-32(42)40-34(43)44-30;34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29;1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30;1-35(26-31-12-9-18(33-26)13-23-25(36)34-27(37)38-23)19-7-5-17(6-8-19)32-15-16-14-30-11-10-20(16)24-21(28)3-2-4-22(24)29/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43);1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43);2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37);2-4,9-14,17,19,32H,5-8,15H2,1H3,(H,34,36,37)/b30-19-;29-17-;24-15-;23-13-
• InChIKey: ZTAXVQLHKOFOSB-OTDUUKFGSA-N
• XLogP: 23.06
• TPSA: 374.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.65
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 162212601) is (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2ccccc2-c2c(F)cccc2F)CC1.CN(c1nccc(/C=C2\SC(=O)NC2=O)n1)C1CCC(NCc2cnccc2-c2c(F)cccc2F)CC1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N(Cc3ccccc3)C3CCC(NCc4cnccc4-c4c(F)cccc4F)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZTAXVQLHKOFOSB-OTDUUKFGSA-N. The full InChI is InChI=1S/C34H31F2N5O2S.C33H30F2N6O2S.C28H27F2N5O2S.C27H26F2N6O2S/c35-28-11-6-12-29(36)31(28)27-10-5-4-9-23(27)20-38-24-13-15-26(16-14-24)41(21-22-7-2-1-3-8-22)33-37-18-17-25(39-33)19-30-32(42)40-34(43)44-30;34-27-7-4-8-28(35)30(27)26-14-15-36-18-22(26)19-38-23-9-11-25(12-10-23)41(20-21-5-2-1-3-6-21)32-37-16-13-24(39-32)17-29-31(42)40-33(43)44-29;1-35(27-31-14-13-19(33-27)15-24-26(36)34-28(37)38-24)20-11-9-18(10-12-20)32-16-17-5-2-3-6-21(17)25-22(29)7-4-8-23(25)30;1-35(26-31-12-9-18(33-26)13-23-25(36)34-27(37)38-23)19-7-5-17(6-8-19)32-15-16-14-30-11-10-20(16)24-21(28)3-2-4-22(24)29/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43);1-8,13-18,23,25,38H,9-12,19-20H2,(H,40,42,43);2-8,13-15,18,20,32H,9-12,16H2,1H3,(H,34,36,37);2-4,9-14,17,19,32H,5-8,15H2,1H3,(H,34,36,37)/b30-19-;29-17-;24-15-;23-13-.

What are the key properties of (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2296.65 g/mol, XLogP of 23.06, 32 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[benzyl-[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(2,6-difluorophenyl)-3-pyridinyl]methylamino]cyclohexyl]-methylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162212601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).