(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C27H26FN3O3S — CID 157464364

IUPAC(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccco4)CC3)n2)S1
InChIInChI=1S/C27H26FN3O3S/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2/b25-14-
InChIKeyLSFAKQYPUPVKNA-QFEZKATASA-N
MW491.59 g/mol
LogP5.34
Rot. Bonds7

About (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 157464364) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID157464364
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccco4)CC3)n2)S1
InChIInChI=1S/C27H26FN3O3S/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2/b25-14-
InChIKeyLSFAKQYPUPVKNA-QFEZKATASA-N
XLogP5.34
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Related Compounds

2-[(4-fluorophenyl)amino]-7-(furan-2-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665489
5(6H)-Quinazolinone, 2-[[(4-fluorophenyl)methyl]amino]-7-(2-furanyl)-7,8-dihydro-
CID 5297233
(5Z)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571319
(5Z)-5-[[2-[4-[[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571447
5-fluoro-2-N-[4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664885
5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664978
5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665515
(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72201685
5-[[2-[4-[[[4-Fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144896
5-[[2-[4-[[[5-[2-(Trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144935
(5E)-5-[[2-[4-[[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077772
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 157464364) is (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is LSFAKQYPUPVKNA-QFEZKATASA-N. The full InChI is InChI=1S/C27H26FN3O3S/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2/b25-14-.
What are the key properties of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 491.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 157464364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).