2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone

C29H34ClFN6O4 — CID 87834150

About 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone (PubChem CID 87834150) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone
• PubChem CID: 87834150
• Molecular Formula: C29H34ClFN6O4
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone
• SMILES: COc1cc2cncnc2cc1N(OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H34ClFN6O4/c1-20(38)35-11-9-34(10-12-35)17-29(39)36-7-5-21(6-8-36)18-41-37(26-4-3-23(30)14-24(26)31)27-15-25-22(13-28(27)40-2)16-32-19-33-25/h3-4,13-16,19,21H,5-12,17-18H2,1-2H3
• InChIKey: CXRISNIFEREYIN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone (CID 87834150) is 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone is COc1cc2cncnc2cc1N(OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1)c1ccc(Cl)cc1F.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?

The InChIKey is CXRISNIFEREYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-20(38)35-11-9-34(10-12-35)17-29(39)36-7-5-21(6-8-36)18-41-37(26-4-3-23(30)14-24(26)31)27-15-25-22(13-28(27)40-2)16-32-19-33-25/h3-4,13-16,19,21H,5-12,17-18H2,1-2H3.

What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?

2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 585.08 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 87834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).