5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile

C25H23N7O3S — CID 130364125

About 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile

5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile (PubChem CID 130364125) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile
• PubChem CID: 130364125
• Molecular Formula: C25H23N7O3S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.16
• IUPAC Name: 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile
• SMILES: N#Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cnc1-c1ccco1
• InChI: InChI=1S/C25H23N7O3S/c26-12-18-10-17(15-29-22(18)20-2-1-9-35-20)14-27-13-16-4-7-32(8-5-16)24-28-6-3-19(30-24)11-21-23(33)31-25(34)36-21/h1-3,6,9-11,15-16,27H,4-5,7-8,13-14H2,(H,31,33,34)
• InChIKey: JUFWVJMTJJCHDV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile (CID 130364125) is 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile is N#Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cnc1-c1ccco1.

What is the InChIKey of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile?

The InChIKey is JUFWVJMTJJCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c26-12-18-10-17(15-29-22(18)20-2-1-9-35-20)14-27-13-16-4-7-32(8-5-16)24-28-6-3-19(30-24)11-21-23(33)31-25(34)36-21/h1-3,6,9-11,15-16,27H,4-5,7-8,13-14H2,(H,31,33,34).

What are the key properties of 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile?

5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 130364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).