ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate

C34H43FN4O2 — CID 143206482

About ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate

ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate (PubChem CID 143206482) has the molecular formula C34H43FN4O2 and a molecular weight of 558.74 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate
• PubChem CID: 143206482
• Molecular Formula: C34H43FN4O2
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.34
• IUPAC Name: ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate
• SMILES: CCCN(CCC)Cc1ccccc1C1=CCC(C)(c2nc(NCCCC(=O)OCC)c3cc(F)ccc3n2)C=C1
• InChI: InChI=1S/C34H43FN4O2/c1-5-21-39(22-6-2)24-26-11-8-9-12-28(26)25-16-18-34(4,19-17-25)33-37-30-15-14-27(35)23-29(30)32(38-33)36-20-10-13-31(40)41-7-3/h8-9,11-12,14-18,23H,5-7,10,13,19-22,24H2,1-4H3,(H,36,37,38)
• InChIKey: WWXPAHIVHVTUHO-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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 ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate?

The IUPAC name of ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate (CID 143206482) is ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate.

What is the SMILES notation for ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate?

The canonical SMILES for ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate is CCCN(CCC)Cc1ccccc1C1=CCC(C)(c2nc(NCCCC(=O)OCC)c3cc(F)ccc3n2)C=C1.

What is the InChIKey of ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate?

The InChIKey is WWXPAHIVHVTUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O2/c1-5-21-39(22-6-2)24-26-11-8-9-12-28(26)25-16-18-34(4,19-17-25)33-37-30-15-14-27(35)23-29(30)32(38-33)36-20-10-13-31(40)41-7-3/h8-9,11-12,14-18,23H,5-7,10,13,19-22,24H2,1-4H3,(H,36,37,38).

What are the key properties of ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate?

ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate has a molecular weight of 558.74 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-[2-[(dipropylamino)methyl]phenyl]-1-methylcyclohexa-2,4-dien-1-yl]-6-fluoroquinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 143206482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).