2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide

C33H31BrFN5O3 — CID 126337715

About 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126337715) has the molecular formula C33H31BrFN5O3 and a molecular weight of 644.55 g/mol. Its IUPAC name is 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126337715
• Molecular Formula: C33H31BrFN5O3
• Molecular Weight: 644.55 g/mol
• Exact Mass: 643.16
• IUPAC Name: 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)Nc3ccccc3F)cc2)c1C
• InChI: InChI=1S/C33H31BrFN5O3/c1-5-20(2)32-38-29-15-10-24(34)17-27(29)33(42)40(32)36-18-23-16-21(3)39(22(23)4)25-11-13-26(14-12-25)43-19-31(41)37-30-9-7-6-8-28(30)35/h6-18,20H,5,19H2,1-4H3,(H,37,41)/t20-/m0/s1
• InChIKey: DRTGEPYDHBVHKH-FQEVSTJZSA-N
• XLogP: 7.12
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126337715) is 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(=O)Nc3ccccc3F)cc2)c1C.

What is the InChIKey of 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is DRTGEPYDHBVHKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H31BrFN5O3/c1-5-20(2)32-38-29-15-10-24(34)17-27(29)33(42)40(32)36-18-23-16-21(3)39(22(23)4)25-11-13-26(14-12-25)43-19-31(41)37-30-9-7-6-8-28(30)35/h6-18,20H,5,19H2,1-4H3,(H,37,41)/t20-/m0/s1.

What are the key properties of 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 644.55 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126337715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).