5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

C33H37FN6O2 — CID 155714985

About 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (PubChem CID 155714985) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
• PubChem CID: 155714985
• Molecular Formula: C33H37FN6O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
• SMILES: Cc1cc(-c2ccc3nc(C(/C=N/CC(C)(C)C)=C/N)nc(N4CCOCC4c4ccc(F)cc4)c3c2)cn(C)c1=O
• InChI: InChI=1S/C33H37FN6O2/c1-21-14-24(18-39(5)32(21)41)23-8-11-28-27(15-23)31(38-30(37-28)25(16-35)17-36-20-33(2,3)4)40-12-13-42-19-29(40)22-6-9-26(34)10-7-22/h6-11,14-18,29H,12-13,19-20,35H2,1-5H3/b25-16+,36-17+
• InChIKey: DYBDTDTXGAPVTJ-ZXGUHLQHSA-N
• XLogP: 5.44
• TPSA: 98.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?

The IUPAC name of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (CID 155714985) is 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

What is the SMILES notation for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?

The canonical SMILES for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc3nc(C(/C=N/CC(C)(C)C)=C/N)nc(N4CCOCC4c4ccc(F)cc4)c3c2)cn(C)c1=O.

What is the InChIKey of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?

The InChIKey is DYBDTDTXGAPVTJ-ZXGUHLQHSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-21-14-24(18-39(5)32(21)41)23-8-11-28-27(15-23)31(38-30(37-28)25(16-35)17-36-20-33(2,3)4)40-12-13-42-19-29(40)22-6-9-26(34)10-7-22/h6-11,14-18,29H,12-13,19-20,35H2,1-5H3/b25-16+,36-17+.

What are the key properties of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?

5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 568.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 155714985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).