(5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25F3N6O2S2 — CID 126728156

About (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126728156) has the molecular formula C25H25F3N6O2S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126728156
• Molecular Formula: C25H25F3N6O2S2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.14
• IUPAC Name: (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/C2=CCN=C(NC3CCC(NCc4cccnc4-c4ccc(C(F)(F)F)s4)CC3)N2)S1
• InChI: InChI=1S/C25H25F3N6O2S2/c26-25(27,28)20-8-7-18(37-20)21-14(2-1-10-29-21)13-31-15-3-5-16(6-4-15)32-23-30-11-9-17(33-23)12-19-22(35)34-24(36)38-19/h1-2,7-10,12,15-16,31H,3-6,11,13H2,(H2,30,32,33)(H,34,35,36)/b19-12-
• InChIKey: RNGVEFYRCCMBSO-UNOMPAQXSA-N
• XLogP: 4.53
• TPSA: 107.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126728156) is (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/C2=CCN=C(NC3CCC(NCc4cccnc4-c4ccc(C(F)(F)F)s4)CC3)N2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RNGVEFYRCCMBSO-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H25F3N6O2S2/c26-25(27,28)20-8-7-18(37-20)21-14(2-1-10-29-21)13-31-15-3-5-16(6-4-15)32-23-30-11-9-17(33-23)12-19-22(35)34-24(36)38-19/h1-2,7-10,12,15-16,31H,3-6,11,13H2,(H2,30,32,33)(H,34,35,36)/b19-12-.

What are the key properties of (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 562.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[[2-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]methylamino]cyclohexyl]amino]-1,4-dihydropyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126728156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).