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

C34H31F2N5O2S — CID 123861161

IUPAC5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1
InChIInChI=1S/C34H31F2N5O2S/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/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43)
InChIKeyQIYXMTAOMOCLAC-UHFFFAOYSA-N
MW611.72 g/mol
LogP6.85
Rot. Bonds9

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

5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123861161) has the molecular formula C34H31F2N5O2S and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123861161
Molecular FormulaC34H31F2N5O2S
Molecular Weight611.72 g/mol
Exact Mass611.22
IUPAC Name5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1
InChIInChI=1S/C34H31F2N5O2S/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/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43)
InChIKeyQIYXMTAOMOCLAC-UHFFFAOYSA-N
XLogP6.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 56.85
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'}

Analyze 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

trans-N-(4-((5-fluoro-4-(3-(5-methyl-2-oxopyridin-1(2H)-yl)phenyl)pyrimidin-2-yl)amino)cyclohexyl)acetamide
CID 172589817
trans-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591257
8-[Phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374880
2-Anilino-8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375182
2-Anilino-8-[bis(4-fluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375325
N-[(2,5-difluorophenyl)methyl]-N-[(5-propylpyrimidin-2-yl)-(4-tritylsulfanylpyrrolidin-2-yl)methyl]acetamide
CID 18761334
5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 21345731
(5Z)-5-[[2-[4-(2-fluoro-4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312688
(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312704
(5Z)-5-[[2-[(3R)-3-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312731
(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312743
(5Z)-5-[[2-[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312801

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123861161) is 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N(Cc3ccccc3)C3CCC(NCc4ccccc4-c4c(F)cccc4F)CC3)n2)S1.
What is the InChIKey of 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QIYXMTAOMOCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O2S/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/h1-12,17-19,24,26,38H,13-16,20-21H2,(H,40,42,43).
What are the key properties of 5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[benzyl-[4-[[2-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 611.72 g/mol, XLogP of 6.85, 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-(2,6-difluorophenyl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123861161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).