(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane

C104H118F4N32O5 — CID 158725776

About (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane

(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane (PubChem CID 158725776) has the molecular formula C104H118F4N32O5 and a molecular weight of 1972.30 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane.

Molecular Properties

• Compound Name: (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane
• PubChem CID: 158725776
• Molecular Formula: C104H118F4N32O5
• Molecular Weight: 1972.30 g/mol
• Exact Mass: 1970.99
• IUPAC Name: (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane
• SMILES: C.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCCOCC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCN(c4ccccn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(NCCCN3CCCC3)nc12
• InChI: InChI=1S/C28H28FN9O.C26H31FN8O.C25H29FN8O.C24H26FN7O2.CH4/c1-19-21(17-25(39)33-19)16-22-18-32-38-26(22)34-28(35-27(38)31-10-8-20-5-4-6-23(29)15-20)37-13-11-36(12-14-37)24-7-2-3-9-30-24;1-18-20(16-23(36)31-18)15-21-17-30-35-24(21)32-25(28-9-5-13-34-11-2-3-12-34)33-26(35)29-10-8-19-6-4-7-22(27)14-19;1-17-19(15-22(35)29-17)14-20-16-28-34-23(20)30-25(33-10-4-9-32(2)11-12-33)31-24(34)27-8-7-18-5-3-6-21(26)13-18;1-16-18(14-21(33)28-16)13-19-15-27-32-22(19)29-24(31-8-3-10-34-11-9-31)30-23(32)26-7-6-17-4-2-5-20(25)12-17;/h2-7,9,15-16,18H,1,8,10-14,17H2,(H,33,39)(H,31,34,35);4,6-7,14-15,17H,1-3,5,8-13,16H2,(H,31,36)(H2,28,29,32,33);3,5-6,13-14,16H,1,4,7-12,15H2,2H3,(H,29,35)(H,27,30,31);2,4-5,12-13,15H,1,3,6-11,14H2,(H,28,33)(H,26,29,30);1H4/b21-16+;20-15+;19-14+;18-13+
• InChIKey: IKMCOTVOIYAXMK-DRRCHJAGSA-N
• XLogP: 11.96
• TPSA: 390.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1972.30
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane?

The IUPAC name of (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane (CID 158725776) is (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane.

What is the SMILES notation for (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane?

The canonical SMILES for (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane is C.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCCOCC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(N3CCN(c4ccccn4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCCc3cccc(F)c3)nc(NCCCN3CCCC3)nc12.

What is the InChIKey of (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane?

The InChIKey is IKMCOTVOIYAXMK-DRRCHJAGSA-N. The full InChI is InChI=1S/C28H28FN9O.C26H31FN8O.C25H29FN8O.C24H26FN7O2.CH4/c1-19-21(17-25(39)33-19)16-22-18-32-38-26(22)34-28(35-27(38)31-10-8-20-5-4-6-23(29)15-20)37-13-11-36(12-14-37)24-7-2-3-9-30-24;1-18-20(16-23(36)31-18)15-21-17-30-35-24(21)32-25(28-9-5-13-34-11-2-3-12-34)33-26(35)29-10-8-19-6-4-7-22(27)14-19;1-17-19(15-22(35)29-17)14-20-16-28-34-23(20)30-25(33-10-4-9-32(2)11-12-33)31-24(34)27-8-7-18-5-3-6-21(26)13-18;1-16-18(14-21(33)28-16)13-19-15-27-32-22(19)29-24(31-8-3-10-34-11-9-31)30-23(32)26-7-6-17-4-2-5-20(25)12-17;/h2-7,9,15-16,18H,1,8,10-14,17H2,(H,33,39)(H,31,34,35);4,6-7,14-15,17H,1-3,5,8-13,16H2,(H,31,36)(H2,28,29,32,33);3,5-6,13-14,16H,1,4,7-12,15H2,2H3,(H,29,35)(H,27,30,31);2,4-5,12-13,15H,1,3,6-11,14H2,(H,28,33)(H,26,29,30);1H4/b21-16+;20-15+;19-14+;18-13+;.

What are the key properties of (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane?

(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane has a molecular weight of 1972.30 g/mol, XLogP of 11.96, 29 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-[2-(3-fluorophenyl)ethylamino]-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;methane is sourced from PubChem (CID 158725776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).