2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide

C25H32F2N8O2 — CID 142753307

About 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide

2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide (PubChem CID 142753307) has the molecular formula C25H32F2N8O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide
• PubChem CID: 142753307
• Molecular Formula: C25H32F2N8O2
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide
• SMILES: CC(C)Cc1nc(-c2cnc(N3CCC(CCCNc4cc(F)c(/C(N)=N/O)c(F)c4)CC3)nc2)no1
• InChI: InChI=1S/C25H32F2N8O2/c1-15(2)10-21-32-24(34-37-21)17-13-30-25(31-14-17)35-8-5-16(6-9-35)4-3-7-29-18-11-19(26)22(20(27)12-18)23(28)33-36/h11-16,29,36H,3-10H2,1-2H3,(H2,28,33)
• InChIKey: JIIGGBMXYJEABC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide?

The IUPAC name of 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide (CID 142753307) is 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide.

What is the SMILES notation for 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide?

The canonical SMILES for 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide is CC(C)Cc1nc(-c2cnc(N3CCC(CCCNc4cc(F)c(/C(N)=N/O)c(F)c4)CC3)nc2)no1.

What is the InChIKey of 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide?

The InChIKey is JIIGGBMXYJEABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O2/c1-15(2)10-21-32-24(34-37-21)17-13-30-25(31-14-17)35-8-5-16(6-9-35)4-3-7-29-18-11-19(26)22(20(27)12-18)23(28)33-36/h11-16,29,36H,3-10H2,1-2H3,(H2,28,33).

What are the key properties of 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide?

2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide has a molecular weight of 514.58 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N'-hydroxy-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]benzenecarboximidamide is sourced from PubChem (CID 142753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).