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

C23H25N9O2S — CID 154062176

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

5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062176) has the molecular formula C23H25N9O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062176
• Molecular Formula: C23H25N9O2S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.19
• IUPAC Name: 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Nc1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c(-c2ccn[nH]2)n1
• InChI: InChI=1S/C23H25N9O2S/c24-19-2-1-15(20(29-19)17-4-8-27-31-17)13-25-12-14-5-9-32(10-6-14)22-26-7-3-16(28-22)11-18-21(33)30-23(34)35-18/h1-4,7-8,11,14,25H,5-6,9-10,12-13H2,(H2,24,29)(H,27,31)(H,30,33,34)
• InChIKey: PXYDIIHQBKMDFX-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 154.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062176) is 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-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-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c(-c2ccn[nH]2)n1.

What is the InChIKey of 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is PXYDIIHQBKMDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2S/c24-19-2-1-15(20(29-19)17-4-8-27-31-17)13-25-12-14-5-9-32(10-6-14)22-26-7-3-16(28-22)11-18-21(33)30-23(34)35-18/h1-4,7-8,11,14,25H,5-6,9-10,12-13H2,(H2,24,29)(H,27,31)(H,30,33,34).

What are the key properties of 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 491.58 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-amino-2-(1H-pyrazol-5-yl)-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).