(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C26H34N8O4 — CID 58314869

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314869) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314869
• Molecular Formula: C26H34N8O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.27
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C(CC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1)CN1CCOCC1
• InChI: InChI=1S/C26H34N8O4/c35-21(15-33-7-9-38-10-8-33)11-16-1-3-19(4-2-16)28-25-31-23-18(12-17-13-22(36)30-24(17)37)14-27-34(23)26(32-25)29-20-5-6-20/h12,14,16,19-20H,1-11,13,15H2,(H,30,36,37)(H2,28,29,31,32)/b17-12+
• InChIKey: HEVSYCAHPUGUTB-SFQUDFHCSA-N
• XLogP: 1.39
• TPSA: 142.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314869) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]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-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C(CC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1)CN1CCOCC1.

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

The InChIKey is HEVSYCAHPUGUTB-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H34N8O4/c35-21(15-33-7-9-38-10-8-33)11-16-1-3-19(4-2-16)28-25-31-23-18(12-17-13-22(36)30-24(17)37)14-27-34(23)26(32-25)29-20-5-6-20/h12,14,16,19-20H,1-11,13,15H2,(H,30,36,37)(H2,28,29,31,32)/b17-12+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 522.61 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-morpholin-4-yl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).