(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C87H88F4N28O9 — CID 158145994

About (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158145994) has the molecular formula C87H88F4N28O9 and a molecular weight of 1745.84 g/mol. Its IUPAC name is (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158145994
• Molecular Formula: C87H88F4N28O9
• Molecular Weight: 1745.84 g/mol
• Exact Mass: 1744.72
• IUPAC Name: (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.CN(C)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CC4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CCOCC4)nc23)C(=O)N1
• InChI: InChI=1S/C23H24FN7O3.C23H24FN7O2.C21H20FN7O2.C20H20FN7O2/c24-17-3-1-2-14(10-17)4-7-25-23-30-22(27-18-5-8-34-9-6-18)29-20-16(13-26-31(20)23)11-15-12-19(32)28-21(15)33;1-13(15-5-6-15)27-22-29-20-17(10-16-11-19(32)28-21(16)33)12-26-31(20)23(30-22)25-8-7-14-3-2-4-18(24)9-14;22-15-3-1-2-12(8-15)6-7-23-21-28-20(25-16-4-5-16)27-18-14(11-24-29(18)21)9-13-10-17(30)26-19(13)31;1-27(2)20-25-17-14(9-13-10-16(29)24-18(13)30)11-23-28(17)19(26-20)22-7-6-12-4-3-5-15(21)8-12/h1-3,10-11,13,18H,4-9,12H2,(H,28,32,33)(H2,25,27,29,30);2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30);1-3,8-9,11,16H,4-7,10H2,(H,26,30,31)(H2,23,25,27,28);3-5,8-9,11H,6-7,10H2,1-2H3,(H,22,25,26)(H,24,29,30)/b15-11+;16-10+;2*13-9+
• InChIKey: FUNFYPUUGBOFOM-UIMCLIBCSA-N
• XLogP: 7.83
• TPSA: 453.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.84
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 158145994) is (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.CN(C)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CC4)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CCOCC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is FUNFYPUUGBOFOM-UIMCLIBCSA-N. The full InChI is InChI=1S/C23H24FN7O3.C23H24FN7O2.C21H20FN7O2.C20H20FN7O2/c24-17-3-1-2-14(10-17)4-7-25-23-30-22(27-18-5-8-34-9-6-18)29-20-16(13-26-31(20)23)11-15-12-19(32)28-21(15)33;1-13(15-5-6-15)27-22-29-20-17(10-16-11-19(32)28-21(16)33)12-26-31(20)23(30-22)25-8-7-14-3-2-4-18(24)9-14;22-15-3-1-2-12(8-15)6-7-23-21-28-20(25-16-4-5-16)27-18-14(11-24-29(18)21)9-13-10-17(30)26-19(13)31;1-27(2)20-25-17-14(9-13-10-16(29)24-18(13)30)11-23-28(17)19(26-20)22-7-6-12-4-3-5-15(21)8-12/h1-3,10-11,13,18H,4-9,12H2,(H,28,32,33)(H2,25,27,29,30);2-4,9-10,12-13,15H,5-8,11H2,1H3,(H,28,32,33)(H2,25,27,29,30);1-3,8-9,11,16H,4-7,10H2,(H,26,30,31)(H2,23,25,27,28);3-5,8-9,11H,6-7,10H2,1-2H3,(H,22,25,26)(H,24,29,30)/b15-11+;16-10+;2*13-9+.

What are the key properties of (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1745.84 g/mol, XLogP of 7.83, 28 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(1-cyclopropylethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[2-(dimethylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(oxan-4-ylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158145994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).