(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25N5O3S2 — CID 89192685

About (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89192685) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89192685
• Molecular Formula: C25H25N5O3S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.14
• IUPAC Name: (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(/C=C2\SC(=O)NC2=O)s1
• InChI: InChI=1S/C25H25N5O3S2/c1-16-15-26-24(27-17-4-6-18(7-5-17)33-13-12-30-10-2-3-11-30)28-22(16)20-9-8-19(34-20)14-21-23(31)29-25(32)35-21/h4-9,14-15H,2-3,10-13H2,1H3,(H,26,27,28)(H,29,31,32)/b21-14-
• InChIKey: AOAZNTPROJAGGA-STZFKDTASA-N
• XLogP: 5.06
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
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-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89192685) is (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1ccc(/C=C2\SC(=O)NC2=O)s1.

What is the InChIKey of (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is AOAZNTPROJAGGA-STZFKDTASA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-16-15-26-24(27-17-4-6-18(7-5-17)33-13-12-30-10-2-3-11-30)28-22(16)20-9-8-19(34-20)14-21-23(31)29-25(32)35-21/h4-9,14-15H,2-3,10-13H2,1H3,(H,26,27,28)(H,29,31,32)/b21-14-.

What are the key properties of (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 507.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89192685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).