4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C33H31F2N9O3 — CID 155512189

About 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155512189) has the molecular formula C33H31F2N9O3 and a molecular weight of 639.67 g/mol. Its IUPAC name is 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155512189
• Molecular Formula: C33H31F2N9O3
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.25
• IUPAC Name: 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1
• InChI: InChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45)
• InChIKey: AVOBSJNOVKNJNP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 146.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 155512189) is 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)c(F)c1.

What is the InChIKey of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is AVOBSJNOVKNJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N9O3/c34-26-8-5-20(18-28-22-3-1-2-4-23(22)30(45)41-40-28)17-25(26)31(46)42-9-11-43(12-10-42)32-37-29(24-7-6-21(36)19-27(24)35)38-33(39-32)44-13-15-47-16-14-44/h1-8,17,19H,9-16,18,36H2,(H,41,45).

What are the key properties of 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 639.67 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-(4-amino-2-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155512189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).