(4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C92H101FN30O5 — CID 157268502

About (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157268502) has the molecular formula C92H101FN30O5 and a molecular weight of 1726.02 g/mol. Its IUPAC name is (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157268502
• Molecular Formula: C92H101FN30O5
• Molecular Weight: 1726.02 g/mol
• Exact Mass: 1724.86
• IUPAC Name: (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCCOCC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CC[C@H](F)C3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NC3CCC(N(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NCCCN3CCCC3)nc12
• InChI: InChI=1S/C25H30N8O.C24H28N8O.C22H23N7O2.C21H20FN7O/c1-16-17(14-22(34)27-16)13-18-15-26-33-23(18)30-24(28-20-9-11-21(12-10-20)32(2)3)31-25(33)29-19-7-5-4-6-8-19;1-17-18(15-21(33)27-17)14-19-16-26-32-22(19)29-23(25-10-7-13-31-11-5-6-12-31)30-24(32)28-20-8-3-2-4-9-20;1-15-16(13-19(30)24-15)12-17-14-23-29-20(17)26-21(28-8-5-10-31-11-9-28)27-22(29)25-18-6-3-2-4-7-18;1-13-14(10-18(30)24-13)9-15-11-23-29-19(15)26-20(28-8-7-16(22)12-28)27-21(29)25-17-5-3-2-4-6-17/h4-8,13,15,20-21H,1,9-12,14H2,2-3H3,(H,27,34)(H2,28,29,30,31);2-4,8-9,14,16H,1,5-7,10-13,15H2,(H,27,33)(H2,25,28,29,30);2-4,6-7,12,14H,1,5,8-11,13H2,(H,24,30)(H,25,26,27);2-6,9,11,16H,1,7-8,10,12H2,(H,24,30)(H,25,26,27)/b17-13+;18-14+;16-12+;14-9+/t;;;16-/m...0/s1
• InChIKey: AYGOBTXFVLZNSM-QUCDOELYSA-N
• XLogP: 12.10
• TPSA: 383.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.02
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157268502) is (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCCOCC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CC[C@H](F)C3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NC3CCC(N(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NCCCN3CCCC3)nc12.

What is the InChIKey of (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is AYGOBTXFVLZNSM-QUCDOELYSA-N. The full InChI is InChI=1S/C25H30N8O.C24H28N8O.C22H23N7O2.C21H20FN7O/c1-16-17(14-22(34)27-16)13-18-15-26-33-23(18)30-24(28-20-9-11-21(12-10-20)32(2)3)31-25(33)29-19-7-5-4-6-8-19;1-17-18(15-21(33)27-17)14-19-16-26-32-22(19)29-23(25-10-7-13-31-11-5-6-12-31)30-24(32)28-20-8-3-2-4-9-20;1-15-16(13-19(30)24-15)12-17-14-23-29-20(17)26-21(28-8-5-10-31-11-9-28)27-22(29)25-18-6-3-2-4-7-18;1-13-14(10-18(30)24-13)9-15-11-23-29-19(15)26-20(28-8-7-16(22)12-28)27-21(29)25-17-5-3-2-4-6-17/h4-8,13,15,20-21H,1,9-12,14H2,2-3H3,(H,27,34)(H2,28,29,30,31);2-4,8-9,14,16H,1,5-7,10-13,15H2,(H,27,33)(H2,25,28,29,30);2-4,6-7,12,14H,1,5,8-11,13H2,(H,24,30)(H,25,26,27);2-6,9,11,16H,1,7-8,10,12H2,(H,24,30)(H,25,26,27)/b17-13+;18-14+;16-12+;14-9+/t;;;16-/m...0/s1.

What are the key properties of (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1726.02 g/mol, XLogP of 12.10, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-anilino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157268502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).