N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C31H26BrFN6O — CID 3111583

About N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 3111583) has the molecular formula C31H26BrFN6O and a molecular weight of 597.49 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• PubChem CID: 3111583
• Molecular Formula: C31H26BrFN6O
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.13
• IUPAC Name: N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
• SMILES: Fc1cnc(NN=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)nc1N1CCOCC1
• InChI: InChI=1S/C31H26BrFN6O/c32-25-11-13-26(14-12-25)39-28(22-7-3-1-4-8-22)19-24(29(39)23-9-5-2-6-10-23)20-35-37-31-34-21-27(33)30(36-31)38-15-17-40-18-16-38/h1-14,19-21H,15-18H2,(H,34,36,37)
• InChIKey: CAMCHFDQBXIFLS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The IUPAC name of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 3111583) is N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

What is the SMILES notation for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The canonical SMILES for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(NN=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)nc1N1CCOCC1.

What is the InChIKey of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

The InChIKey is CAMCHFDQBXIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrFN6O/c32-25-11-13-26(14-12-25)39-28(22-7-3-1-4-8-22)19-24(29(39)23-9-5-2-6-10-23)20-35-37-31-34-21-27(33)30(36-31)38-15-17-40-18-16-38/h1-14,19-21H,15-18H2,(H,34,36,37).

What are the key properties of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?

N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 597.49 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 3111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).