(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26FN5O3S — CID 89077798

IUPAC(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC4(CC3)CC(NCc3ccc(F)cc3-c3ccco3)C4)n2)S1
InChIInChI=1S/C27H26FN5O3S/c28-18-4-3-17(21(12-18)22-2-1-11-36-22)16-30-20-14-27(15-20)6-9-33(10-7-27)25-29-8-5-19(31-25)13-23-24(34)32-26(35)37-23/h1-5,8,11-13,20,30H,6-7,9-10,14-16H2,(H,32,34,35)/b23-13-
InChIKeyDXKHWERGJZUONZ-QRVIBDJDSA-N
MW519.60 g/mol
LogP4.74
Rot. Bonds6

About (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077798) has the molecular formula C27H26FN5O3S and a molecular weight of 519.60 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077798
Molecular FormulaC27H26FN5O3S
Molecular Weight519.60 g/mol
Exact Mass519.17
IUPAC Name(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC4(CC3)CC(NCc3ccc(F)cc3-c3ccco3)C4)n2)S1
InChIInChI=1S/C27H26FN5O3S/c28-18-4-3-17(21(12-18)22-2-1-11-36-22)16-30-20-14-27(15-20)6-9-33(10-7-27)25-29-8-5-19(31-25)13-23-24(34)32-26(35)37-23/h1-5,8,11-13,20,30H,6-7,9-10,14-16H2,(H,32,34,35)/b23-13-
InChIKeyDXKHWERGJZUONZ-QRVIBDJDSA-N
XLogP4.74
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077798) is (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC4(CC3)CC(NCc3ccc(F)cc3-c3ccco3)C4)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DXKHWERGJZUONZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H26FN5O3S/c28-18-4-3-17(21(12-18)22-2-1-11-36-22)16-30-20-14-27(15-20)6-9-33(10-7-27)25-29-8-5-19(31-25)13-23-24(34)32-26(35)37-23/h1-5,8,11-13,20,30H,6-7,9-10,14-16H2,(H,32,34,35)/b23-13-.
What are the key properties of (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[2-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).