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

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 Name	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
Molecular Formula	C27H30N8O2S
Molecular Weight	530.66 g/mol
Exact Mass	530.22
IUPAC Name	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
SMILES	CN(C)c1ccc(-c2ncccc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
InChI	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)
InChIKey	FTIYLTCCSZJUGE-UHFFFAOYSA-N
XLogP	3.33
TPSA	116.24 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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).