4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

C₂₆H₃₀FN₅O — CID 53078208

About 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 53078208) has the molecular formula C₂₆H₃₀FN₅O and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• PubChem CID: 53078208
• Molecular Formula: C₂₆H₃₀FN₅O
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.24
• IUPAC Name: 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• SMILES: CC1CCCCN1CCCNC(=O)c1ccc(Nc2ccnc(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C26H30FN5O/c1-19-5-2-3-17-32(19)18-4-15-29-26(33)21-8-12-23(13-9-21)30-24-14-16-28-25(31-24)20-6-10-22(27)11-7-20/h6-14,16,19H,2-5,15,17-18H2,1H3,(H,29,33)(H,28,30,31)
• InChIKey: REVXFUVDDXRASR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The IUPAC name of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 53078208) is 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The canonical SMILES for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is CC1CCCCN1CCCNC(=O)c1ccc(Nc2ccnc(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The InChIKey is REVXFUVDDXRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-19-5-2-3-17-32(19)18-4-15-29-26(33)21-8-12-23(13-9-21)30-24-14-16-28-25(31-24)20-6-10-22(27)11-7-20/h6-14,16,19H,2-5,15,17-18H2,1H3,(H,29,33)(H,28,30,31).

What are the key properties of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 53078208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53078208 — identifiers, structure, computed properties (public domain)

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