(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C28H28N8O2 — CID 58196402

About (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196402) has the molecular formula C28H28N8O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 58196402
• Molecular Formula: C28H28N8O2
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.23
• IUPAC Name: (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
• InChI: InChI=1S/C28H28N8O2/c1-19-16-21(26(37)30-19)17-22-18-29-36-25(22)33-27(34-28(36)31-23-10-6-3-7-11-23)32-24(20-8-4-2-5-9-20)35-12-14-38-15-13-35/h2-11,17-18,24H,1,12-16H2,(H,30,37)(H2,31,32,33,34)/b21-17+
• InChIKey: UXCPGHHBAUAMDD-HEHNFIMWSA-N
• XLogP: 3.73
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196402) is (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is UXCPGHHBAUAMDD-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H28N8O2/c1-19-16-21(26(37)30-19)17-22-18-29-36-25(22)33-27(34-28(36)31-23-10-6-3-7-11-23)32-24(20-8-4-2-5-9-20)35-12-14-38-15-13-35/h2-11,17-18,24H,1,12-16H2,(H,30,37)(H2,31,32,33,34)/b21-17+.

What are the key properties of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 508.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).