5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine

C26H27N9OS — CID 136629057

About 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine

5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine (PubChem CID 136629057) has the molecular formula C26H27N9OS and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine
• PubChem CID: 136629057
• Molecular Formula: C26H27N9OS
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.21
• IUPAC Name: 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine
• SMILES: CC1C(=Nc2nc(Sc3ccccc3)nc(N3CCN(c4ccncc4)CC3)n2)NNC1c1ccco1
• InChI: InChI=1S/C26H27N9OS/c1-18-22(21-8-5-17-36-21)32-33-23(18)28-24-29-25(31-26(30-24)37-20-6-3-2-4-7-20)35-15-13-34(14-16-35)19-9-11-27-12-10-19/h2-12,17-18,22,32H,13-16H2,1H3,(H,28,29,30,31,33)
• InChIKey: RMGGEUFZFUNHHP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine?

The IUPAC name of 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine (CID 136629057) is 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine.

What is the SMILES notation for 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine?

The canonical SMILES for 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine is CC1C(=Nc2nc(Sc3ccccc3)nc(N3CCN(c4ccncc4)CC3)n2)NNC1c1ccco1.

What is the InChIKey of 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine?

The InChIKey is RMGGEUFZFUNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9OS/c1-18-22(21-8-5-17-36-21)32-33-23(18)28-24-29-25(31-26(30-24)37-20-6-3-2-4-7-20)35-15-13-34(14-16-35)19-9-11-27-12-10-19/h2-12,17-18,22,32H,13-16H2,1H3,(H,28,29,30,31,33).

What are the key properties of 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine?

5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine has a molecular weight of 513.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-4-methyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]pyrazolidin-3-imine is sourced from PubChem (CID 136629057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).