2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid

C21H19N7O4 — CID 58314492

About 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid

2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid (PubChem CID 58314492) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
• PubChem CID: 58314492
• Molecular Formula: C21H19N7O4
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.15
• IUPAC Name: 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC(C(=O)O)c4ccccc4)nc23)C(=O)N1
• InChI: InChI=1S/C21H19N7O4/c29-15-9-12(18(30)24-15)8-13-10-22-28-17(13)26-20(27-21(28)23-14-6-7-14)25-16(19(31)32)11-4-2-1-3-5-11/h1-5,8,10,14,16H,6-7,9H2,(H,31,32)(H,24,29,30)(H2,23,25,26,27)/b12-8+
• InChIKey: FBGMXHXBXKXGFO-XYOKQWHBSA-N
• XLogP: 1.37
• TPSA: 150.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
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 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid (CID 58314492) is 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC(C(=O)O)c4ccccc4)nc23)C(=O)N1.

What is the InChIKey of 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid?

The InChIKey is FBGMXHXBXKXGFO-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H19N7O4/c29-15-9-12(18(30)24-15)8-13-10-22-28-17(13)26-20(27-21(28)23-14-6-7-14)25-16(19(31)32)11-4-2-1-3-5-11/h1-5,8,10,14,16H,6-7,9H2,(H,31,32)(H,24,29,30)(H2,23,25,26,27)/b12-8+.

What are the key properties of 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid?

2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58314492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).