[1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C32H33FN8O3 — CID 23725407

About [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23725407) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 23725407
• Molecular Formula: C32H33FN8O3
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.27
• IUPAC Name: [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5nc(C(=O)N6CCN(C)CC6)nc5C)cc4)c3c2)cc1F
• InChI: InChI=1S/C32H33FN8O3/c1-21-36-31(32(42)40-14-12-39(2)13-15-40)38-41(21)25-8-6-24(7-9-25)37-30-26-18-22(4-10-28(26)34-20-35-30)23-5-11-29(27(33)19-23)44-17-16-43-3/h4-11,18-20H,12-17H2,1-3H3,(H,34,35,37)
• InChIKey: PTYGWNCVPVBIOW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 23725407) is [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone is COCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5nc(C(=O)N6CCN(C)CC6)nc5C)cc4)c3c2)cc1F.

What is the InChIKey of [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is PTYGWNCVPVBIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-21-36-31(32(42)40-14-12-39(2)13-15-40)38-41(21)25-8-6-24(7-9-25)37-30-26-18-22(4-10-28(26)34-20-35-30)23-5-11-29(27(33)19-23)44-17-16-43-3/h4-11,18-20H,12-17H2,1-3H3,(H,34,35,37).

What are the key properties of [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone?

[1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 596.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[6-[3-fluoro-4-(2-methoxyethoxy)phenyl]quinazolin-4-yl]amino]phenyl]-5-methyl-1,2,4-triazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23725407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).