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

C24H24N6O3S — CID 123979726

IUPAC5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccc(-c5ccoc5)n4)CC3)n2)S1
InChIInChI=1S/C24H24N6O3S/c31-22-21(34-24(32)30-22)12-18-8-10-25-23(29-18)28-17-6-4-16(5-7-17)26-13-19-2-1-3-20(27-19)15-9-11-33-14-15/h1-3,8-12,14,16-17,26H,4-7,13H2,(H,25,28,29)(H,30,31,32)
InChIKeyIYAJLGMQFDLART-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.97
Rot. Bonds7

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

5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123979726) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123979726
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccc(-c5ccoc5)n4)CC3)n2)S1
InChIInChI=1S/C24H24N6O3S/c31-22-21(34-24(32)30-22)12-18-8-10-25-23(29-18)28-17-6-4-16(5-7-17)26-13-19-2-1-3-20(27-19)15-9-11-33-14-15/h1-3,8-12,14,16-17,26H,4-7,13H2,(H,25,28,29)(H,30,31,32)
InChIKeyIYAJLGMQFDLART-UHFFFAOYSA-N
XLogP3.97
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.97
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-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123979726) is 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccc(-c5ccoc5)n4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IYAJLGMQFDLART-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c31-22-21(34-24(32)30-22)12-18-8-10-25-23(29-18)28-17-6-4-16(5-7-17)26-13-19-2-1-3-20(27-19)15-9-11-33-14-15/h1-3,8-12,14,16-17,26H,4-7,13H2,(H,25,28,29)(H,30,31,32).
What are the key properties of 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123979726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).