2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

C30H26F2N6O2S — CID 164828959

About 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164828959) has the molecular formula C30H26F2N6O2S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 164828959
• Molecular Formula: C30H26F2N6O2S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5F)c(=O)c4c3F)cc2)CC1
• InChI: InChI=1S/C30H26F2N6O2S/c1-36-13-15-37(16-14-36)20-8-6-19(7-9-20)21-10-11-24-25(26(21)32)29(40)38(18-34-24)27(22-4-2-3-5-23(22)31)28(39)35-30-33-12-17-41-30/h2-12,17-18,27H,13-16H2,1H3,(H,33,35,39)
• InChIKey: PRYYXGKNYBBFJK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 164828959) is 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5F)c(=O)c4c3F)cc2)CC1.

What is the InChIKey of 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is PRYYXGKNYBBFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O2S/c1-36-13-15-37(16-14-36)20-8-6-19(7-9-20)21-10-11-24-25(26(21)32)29(40)38(18-34-24)27(22-4-2-3-5-23(22)31)28(39)35-30-33-12-17-41-30/h2-12,17-18,27H,13-16H2,1H3,(H,33,35,39).

What are the key properties of 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 572.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164828959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).