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

C21H22N8O2 — CID 58314968

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

(3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314968) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314968
• Molecular Formula: C21H22N8O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CCC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccncc1
• InChI: InChI=1S/C21H22N8O2/c1-2-16(12-5-7-22-8-6-12)25-20-27-18-14(9-13-10-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-3-4-15/h5-9,11,15-16H,2-4,10H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-9+
• InChIKey: WZICYSVTQJLNSA-UKTHLTGXSA-N
• XLogP: 2.09
• TPSA: 126.20 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	418.46
LogP ≤ 5	2.09
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-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314968) is (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)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-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCC(Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccncc1.

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

The InChIKey is WZICYSVTQJLNSA-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-2-16(12-5-7-22-8-6-12)25-20-27-18-14(9-13-10-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-3-4-15/h5-9,11,15-16H,2-4,10H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-9+.

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

(3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 418.46 g/mol, XLogP of 2.09, 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-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).