(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H26N8O2S — CID 118339263

IUPAC(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2cc(/C=C3\SC(=O)NC3=O)nc(N3CCN(c4cccnc4)CC3)n2)CC1
InChIInChI=1S/C22H26N8O2S/c1-27-5-7-29(8-6-27)19-14-16(13-18-20(31)26-22(32)33-18)24-21(25-19)30-11-9-28(10-12-30)17-3-2-4-23-15-17/h2-4,13-15H,5-12H2,1H3,(H,26,31,32)/b18-13-
InChIKeyKPTBBTCUHGKWRN-AQTBWJFISA-N
MW466.57 g/mol
LogP1.27
Rot. Bonds4

About (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118339263) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118339263
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(c2cc(/C=C3\SC(=O)NC3=O)nc(N3CCN(c4cccnc4)CC3)n2)CC1
InChIInChI=1S/C22H26N8O2S/c1-27-5-7-29(8-6-27)19-14-16(13-18-20(31)26-22(32)33-18)24-21(25-19)30-11-9-28(10-12-30)17-3-2-4-23-15-17/h2-4,13-15H,5-12H2,1H3,(H,26,31,32)/b18-13-
InChIKeyKPTBBTCUHGKWRN-AQTBWJFISA-N
XLogP1.27
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339492
(5Z)-5-[[6-morpholin-4-yl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339504
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339262
(5E)-5-[[6-[benzyl(methyl)amino]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339391
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
CID 118339350
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339453
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339458
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
(5E)-5-[[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339267
(5Z)-5-[[2-(2-benzoyl-2,6-diazaspiro[3.3]heptan-6-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339564

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118339263) is (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCN(c2cc(/C=C3\SC(=O)NC3=O)nc(N3CCN(c4cccnc4)CC3)n2)CC1.
What is the InChIKey of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KPTBBTCUHGKWRN-AQTBWJFISA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-27-5-7-29(8-6-27)19-14-16(13-18-20(31)26-22(32)33-18)24-21(25-19)30-11-9-28(10-12-30)17-3-2-4-23-15-17/h2-4,13-15H,5-12H2,1H3,(H,26,31,32)/b18-13-.
What are the key properties of (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.57 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(4-methylpiperazin-1-yl)-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118339263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).