N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

C31H34FN5O2 — CID 58829850

About N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (PubChem CID 58829850) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
• PubChem CID: 58829850
• Molecular Formula: C31H34FN5O2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
• SMILES: CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OCCCN5CCCCC5)c(F)c4)ccc3C)ccc2n1
• InChI: InChI=1S/C31H34FN5O2/c1-21-7-8-23(18-26(21)22-9-11-28-24(17-22)20-34-31(33-2)36-28)30(38)35-25-10-12-29(27(32)19-25)39-16-6-15-37-13-4-3-5-14-37/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,35,38)(H,33,34,36)
• InChIKey: WDIXVLPKQVUMJV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?

The IUPAC name of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (CID 58829850) is N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

What is the SMILES notation for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?

The canonical SMILES for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OCCCN5CCCCC5)c(F)c4)ccc3C)ccc2n1.

What is the InChIKey of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?

The InChIKey is WDIXVLPKQVUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-21-7-8-23(18-26(21)22-9-11-28-24(17-22)20-34-31(33-2)36-28)30(38)35-25-10-12-29(27(32)19-25)39-16-6-15-37-13-4-3-5-14-37/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,35,38)(H,33,34,36).

What are the key properties of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?

N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide has a molecular weight of 527.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).