(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25N7O2S — CID 118339391

IUPAC(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(Cc1ccccc1)c1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1
InChIInChI=1S/C25H25N7O2S/c1-30(17-18-6-3-2-4-7-18)22-15-19(14-21-23(33)29-25(34)35-21)27-24(28-22)32-12-10-31(11-13-32)20-8-5-9-26-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,29,33,34)/b21-14+
InChIKeyLSPJFDFFYCVZLD-KGENOOAVSA-N
MW487.59 g/mol
LogP3.16
Rot. Bonds6

About (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339391) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339391
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(Cc1ccccc1)c1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1
InChIInChI=1S/C25H25N7O2S/c1-30(17-18-6-3-2-4-7-18)22-15-19(14-21-23(33)29-25(34)35-21)27-24(28-22)32-12-10-31(11-13-32)20-8-5-9-26-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,29,33,34)/b21-14+
InChIKeyLSPJFDFFYCVZLD-KGENOOAVSA-N
XLogP3.16
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57342345
2,4-Disubstituted Pyrimidine 3d
CID 5329429
Pyrido-[2,3-d]-pyrimidin-7-one 20
CID 5330262
8-cyclohexyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330263
8-cyclopentyl-6-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330267
Pyrido[2,3-d]pyriMidin-7(8H)-one, 8-cyclopentyl-5-Methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]aMino]-
CID 5330281
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
N-[3-[[4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]-5-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 137638797
N-[2-[[5-phenyl-4-[2-[3-(prop-2-enoylamino)anilino]-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]ethyl]propanamide
CID 137651740
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N-[4-[5-(4-fluorophenyl)-2-methylsulfanyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)imidazol-4-yl]-2-pyridinyl]acetamide
CID 9934928

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339391) is (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(Cc1ccccc1)c1cc(/C=C2/SC(=O)NC2=O)nc(N2CCN(c3cccnc3)CC2)n1.
What is the InChIKey of (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LSPJFDFFYCVZLD-KGENOOAVSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-30(17-18-6-3-2-4-7-18)22-15-19(14-21-23(33)29-25(34)35-21)27-24(28-22)32-12-10-31(11-13-32)20-8-5-9-26-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,29,33,34)/b21-14+.
What are the key properties of (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 487.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).