3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C28H24F2N6O — CID 144752556

About 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 144752556) has the molecular formula C28H24F2N6O and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• PubChem CID: 144752556
• Molecular Formula: C28H24F2N6O
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
• SMILES: [H]/N=C(C(\C=C)=C\C(=C)F)/c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1F
• InChI: InChI=1S/C28H24F2N6O/c1-4-18(12-17(3)29)25(31)24-26(32)34-15-35-27(24)33-14-20-13-19-9-7-8-16(2)23(19)28(37)36(20)22-11-6-5-10-21(22)30/h4-13,15,31H,1,3,14H2,2H3,(H3,32,33,34,35)/b18-12+,31-25+
• InChIKey: FIPQOHGCPAHGPU-VSEIVPIGSA-N
• XLogP: 5.39
• TPSA: 109.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 144752556) is 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is [H]/N=C(C(\C=C)=C\C(=C)F)/c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

The InChIKey is FIPQOHGCPAHGPU-VSEIVPIGSA-N. The full InChI is InChI=1S/C28H24F2N6O/c1-4-18(12-17(3)29)25(31)24-26(32)34-15-35-27(24)33-14-20-13-19-9-7-8-16(2)23(19)28(37)36(20)22-11-6-5-10-21(22)30/h4-13,15,31H,1,3,14H2,2H3,(H3,32,33,34,35)/b18-12+,31-25+.

What are the key properties of 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?

3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 498.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienimidoyl]pyrimidin-4-yl]amino]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 144752556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).