(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C24H29N7O2S — CID 89077755

IUPAC(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(C5CCCN5)cn4)CC3)n2)S1
InChIInChI=1S/C24H29N7O2S/c32-22-21(34-24(33)30-22)12-18-5-9-27-23(29-18)31-10-6-16(7-11-31)13-25-15-19-4-3-17(14-28-19)20-2-1-8-26-20/h3-5,9,12,14,16,20,25-26H,1-2,6-8,10-11,13,15H2,(H,30,32,33)/b21-12+
InChIKeyKKLOOIFPEMQSKX-CIAFOILYSA-N
MW479.61 g/mol
LogP2.63
Rot. Bonds7

About (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077755) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077755
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(C5CCCN5)cn4)CC3)n2)S1
InChIInChI=1S/C24H29N7O2S/c32-22-21(34-24(33)30-22)12-18-5-9-27-23(29-18)31-10-6-16(7-11-31)13-25-15-19-4-3-17(14-28-19)20-2-1-8-26-20/h3-5,9,12,14,16,20,25-26H,1-2,6-8,10-11,13,15H2,(H,30,32,33)/b21-12+
InChIKeyKKLOOIFPEMQSKX-CIAFOILYSA-N
XLogP2.63
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.63
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 (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144844
(5Z)-5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571662
5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145004
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(5E)-5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077850
5-[[2-[4-[(piperidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123919815
5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144921
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077618
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
(5E)-5-[[2-[4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310737
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077755) is (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc(C5CCCN5)cn4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KKLOOIFPEMQSKX-CIAFOILYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c32-22-21(34-24(33)30-22)12-18-5-9-27-23(29-18)31-10-6-16(7-11-31)13-25-15-19-4-3-17(14-28-19)20-2-1-8-26-20/h3-5,9,12,14,16,20,25-26H,1-2,6-8,10-11,13,15H2,(H,30,32,33)/b21-12+.
What are the key properties of (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).