5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H30FN5O2S — CID 123688975

IUPAC5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCCc4ccc(F)cc4)CC3)n2)S1
InChIInChI=1S/C29H30FN5O2S/c30-22-8-6-20(7-9-22)14-16-31-23-10-12-25(13-11-23)35(19-21-4-2-1-3-5-21)28-32-17-15-24(33-28)18-26-27(36)34-29(37)38-26/h1-9,15,17-18,23,25,31H,10-14,16,19H2,(H,34,36,37)
InChIKeyLAIINPMYJCJSQW-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.09
Rot. Bonds9

About 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123688975) has the molecular formula C29H30FN5O2S and a molecular weight of 531.66 g/mol. Its IUPAC name is 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123688975
Molecular FormulaC29H30FN5O2S
Molecular Weight531.66 g/mol
Exact Mass531.21
IUPAC Name5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCCc4ccc(F)cc4)CC3)n2)S1
InChIInChI=1S/C29H30FN5O2S/c30-22-8-6-20(7-9-22)14-16-31-23-10-12-25(13-11-23)35(19-21-4-2-1-3-5-21)28-32-17-15-24(33-28)18-26-27(36)34-29(37)38-26/h1-9,15,17-18,23,25,31H,10-14,16,19H2,(H,34,36,37)
InChIKeyLAIINPMYJCJSQW-UHFFFAOYSA-N
XLogP5.09
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123688975) is 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCCc4ccc(F)cc4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LAIINPMYJCJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2S/c30-22-8-6-20(7-9-22)14-16-31-23-10-12-25(13-11-23)35(19-21-4-2-1-3-5-21)28-32-17-15-24(33-28)18-26-27(36)34-29(37)38-26/h1-9,15,17-18,23,25,31H,10-14,16,19H2,(H,34,36,37).
What are the key properties of 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123688975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).