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

C27H37N9O3 — CID 58314194

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314194) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314194
• Molecular Formula: C27H37N9O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[3-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN1CCN(CC(=O)CC2CCC(Nc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)CC1
• InChI: InChI=1S/C27H37N9O3/c1-34-8-10-35(11-9-34)16-22(37)12-17-2-4-20(5-3-17)29-26-32-24-19(13-18-14-23(38)31-25(18)39)15-28-36(24)27(33-26)30-21-6-7-21/h13,15,17,20-21H,2-12,14,16H2,1H3,(H,31,38,39)(H2,29,30,32,33)/b18-13+
• InChIKey: ZXLVKDHJIMCONS-QGOAFFKASA-N
• XLogP: 1.31
• TPSA: 136.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.31
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314194) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-2-oxopropyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN1CCN(CC(=O)CC2CCC(Nc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)CC1.

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

The InChIKey is ZXLVKDHJIMCONS-QGOAFFKASA-N. The full InChI is InChI=1S/C27H37N9O3/c1-34-8-10-35(11-9-34)16-22(37)12-17-2-4-20(5-3-17)29-26-32-24-19(13-18-14-23(38)31-25(18)39)15-28-36(24)27(33-26)30-21-6-7-21/h13,15,17,20-21H,2-12,14,16H2,1H3,(H,31,38,39)(H2,29,30,32,33)/b18-13+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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 535.65 g/mol, XLogP of 1.31, 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-(4-methylpiperazin-1-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 58314194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).