(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C21H21N7O3 — CID 58314809

About (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314809) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314809
• Molecular Formula: C21H21N7O3
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.17
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: COc1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
• InChI: InChI=1S/C21H21N7O3/c1-31-16-5-3-2-4-12(16)10-22-20-26-18-14(8-13-9-17(29)25-19(13)30)11-23-28(18)21(27-20)24-15-6-7-15/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,25,29,30)(H2,22,24,26,27)/b13-8+
• InChIKey: IXXJTJTYRGUWNL-MDWZMJQESA-N
• XLogP: 1.75
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314809) is (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COc1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is IXXJTJTYRGUWNL-MDWZMJQESA-N. The full InChI is InChI=1S/C21H21N7O3/c1-31-16-5-3-2-4-12(16)10-22-20-26-18-14(8-13-9-17(29)25-19(13)30)11-23-28(18)21(27-20)24-15-6-7-15/h2-5,8,11,15H,6-7,9-10H2,1H3,(H,25,29,30)(H2,22,24,26,27)/b13-8+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 419.45 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).