2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide

C28H36FN7O2 — CID 142753124

About 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide

2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide (PubChem CID 142753124) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide
• PubChem CID: 142753124
• Molecular Formula: C28H36FN7O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.29
• IUPAC Name: 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide
• SMILES: C=CCNC(=O)c1ccc(NCCCC2CCN(c3ncc(-c4noc(CC(C)C)n4)cn3)CC2)cc1F
• InChI: InChI=1S/C28H36FN7O2/c1-4-11-31-27(37)23-8-7-22(16-24(23)29)30-12-5-6-20-9-13-36(14-10-20)28-32-17-21(18-33-28)26-34-25(38-35-26)15-19(2)3/h4,7-8,16-20,30H,1,5-6,9-15H2,2-3H3,(H,31,37)
• InChIKey: KMEMTZXYMGUXRK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide?

The IUPAC name of 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide (CID 142753124) is 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide.

What is the SMILES notation for 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide?

The canonical SMILES for 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(NCCCC2CCN(c3ncc(-c4noc(CC(C)C)n4)cn3)CC2)cc1F.

What is the InChIKey of 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide?

The InChIKey is KMEMTZXYMGUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-4-11-31-27(37)23-8-7-22(16-24(23)29)30-12-5-6-20-9-13-36(14-10-20)28-32-17-21(18-33-28)26-34-25(38-35-26)15-19(2)3/h4,7-8,16-20,30H,1,5-6,9-15H2,2-3H3,(H,31,37).

What are the key properties of 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide?

2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide has a molecular weight of 521.64 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propylamino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 142753124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).