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

C27H25F3N6O3S — CID 123145803

IUPAC5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-5-1-3-16(13-21)23-17(4-2-11-31-23)15-33-18-6-8-19(9-7-18)34-25-32-12-10-20(35-25)14-22-24(37)36-26(38)40-22/h1-5,10-14,18-19,33H,6-9,15H2,(H,32,34,35)(H,36,37,38)
InChIKeyUKWKZCOSIPMMEI-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.27
Rot. Bonds8

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

5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123145803) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123145803
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-5-1-3-16(13-21)23-17(4-2-11-31-23)15-33-18-6-8-19(9-7-18)34-25-32-12-10-20(35-25)14-22-24(37)36-26(38)40-22/h1-5,10-14,18-19,33H,6-9,15H2,(H,32,34,35)(H,36,37,38)
InChIKeyUKWKZCOSIPMMEI-UHFFFAOYSA-N
XLogP5.27
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 71544013
2-amino-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 89463725
2-[3-(Trifluoromethyl)phenoxy]-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872407
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(2-pyridin-3-yl-ethyl)-amine
CID 53317523
3-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 15887024
3-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-N-isopropyl-benzamide
CID 44269269
2-amino-N-[4-[[3-[6-methyl-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrimidine-5-carboxamide
CID 71544468
4-[2-(Oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one
CID 71726642
2-(Pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)isonicotinamide
CID 72201439
N-[1-(3-methoxyphenyl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 49830709
CID 16739808
CID 16739808
4-[2-Amino-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-1-benzylpyridin-2-one
CID 171485680

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123145803) is 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UKWKZCOSIPMMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-5-1-3-16(13-21)23-17(4-2-11-31-23)15-33-18-6-8-19(9-7-18)34-25-32-12-10-20(35-25)14-22-24(37)36-26(38)40-22/h1-5,10-14,18-19,33H,6-9,15H2,(H,32,34,35)(H,36,37,38).
What are the key properties of 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 570.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123145803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).