Skip to content

5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H30N8O2S — CID 154062237

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2ncccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
InChIInChI=1S/C27H30N8O2S/c1-34(2)23-6-5-20(17-31-23)24-19(4-3-10-29-24)16-28-15-18-8-12-35(13-9-18)26-30-11-7-21(32-26)14-22-25(36)33-27(37)38-22/h3-7,10-11,14,17-18,28H,8-9,12-13,15-16H2,1-2H3,(H,33,36,37)
InChIKeyFTIYLTCCSZJUGE-UHFFFAOYSA-N
MW530.66 g/mol
LogP3.33
Rot. Bonds8

About 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062237) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID154062237
Molecular FormulaC27H30N8O2S
Molecular Weight530.66 g/mol
Exact Mass530.22
IUPAC Name5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2ncccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
InChIInChI=1S/C27H30N8O2S/c1-34(2)23-6-5-20(17-31-23)24-19(4-3-10-29-24)16-28-15-18-8-12-35(13-9-18)26-30-11-7-21(32-26)14-22-25(36)33-27(37)38-22/h3-7,10-11,14,17-18,28H,8-9,12-13,15-16H2,1-2H3,(H,33,36,37)
InChIKeyFTIYLTCCSZJUGE-UHFFFAOYSA-N
XLogP3.33
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062237) is 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(-c2ncccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1.
What is the InChIKey of 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FTIYLTCCSZJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-34(2)23-6-5-20(17-31-23)24-19(4-3-10-29-24)16-28-15-18-8-12-35(13-9-18)26-30-11-7-21(32-26)14-22-25(36)33-27(37)38-22/h3-7,10-11,14,17-18,28H,8-9,12-13,15-16H2,1-2H3,(H,33,36,37).
What are the key properties of 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 530.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.