(3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C91H105N35O6 — CID 159135168

About (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159135168) has the molecular formula C91H105N35O6 and a molecular weight of 1785.08 g/mol. Its IUPAC name is (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159135168
• Molecular Formula: C91H105N35O6
• Molecular Weight: 1785.08 g/mol
• Exact Mass: 1783.90
• IUPAC Name: (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N(C)C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(NCCOC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N[C@@H](C)C3CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N[C@@H](C)c3ccccc3)nc12
• InChI: InChI=1S/C22H23N7O.C19H23N7O.C17H21N7O2.C17H19N7O.C16H19N7O/c1-13(15-6-4-3-5-7-15)25-21-27-20-17(10-16-11-19(30)24-14(16)2)12-23-29(20)22(28-21)26-18-8-9-18;1-10(12-3-4-12)22-18-24-17-14(7-13-8-16(27)21-11(13)2)9-20-26(17)19(25-18)23-15-5-6-15;1-10-11(8-14(25)20-10)7-12-9-19-24-15(12)22-16(18-5-6-26-2)23-17(24)21-13-3-4-13;1-9-6-10(15(25)19-9)7-11-8-18-24-14(11)22-16(20-12-2-3-12)23-17(24)21-13-4-5-13;1-9-10(7-13(24)18-9)6-11-8-17-23-14(11)20-15(22(2)3)21-16(23)19-12-4-5-12/h3-7,10,12-13,18H,2,8-9,11H2,1H3,(H,24,30)(H2,25,26,27,28);7,9-10,12,15H,2-6,8H2,1H3,(H,21,27)(H2,22,23,24,25);7,9,13H,1,3-6,8H2,2H3,(H,20,25)(H2,18,21,22,23);7-8,12-13H,1-6H2,(H,19,25)(H2,20,21,22,23);6,8,12H,1,4-5,7H2,2-3H3,(H,18,24)(H,19,20,21)/b16-10+;13-7+;11-7+;10-7+;10-6+/t13-;10-;;;/m00.../s1
• InChIKey: KHJYMNJFDHMQDO-XABWOSFMSA-N
• XLogP: 9.66
• TPSA: 481.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.08
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159135168) is (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N(C)C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(NCCOC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N[C@@H](C)C3CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(N[C@@H](C)c3ccccc3)nc12.

What is the InChIKey of (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is KHJYMNJFDHMQDO-XABWOSFMSA-N. The full InChI is InChI=1S/C22H23N7O.C19H23N7O.C17H21N7O2.C17H19N7O.C16H19N7O/c1-13(15-6-4-3-5-7-15)25-21-27-20-17(10-16-11-19(30)24-14(16)2)12-23-29(20)22(28-21)26-18-8-9-18;1-10(12-3-4-12)22-18-24-17-14(7-13-8-16(27)21-11(13)2)9-20-26(17)19(25-18)23-15-5-6-15;1-10-11(8-14(25)20-10)7-12-9-19-24-15(12)22-16(18-5-6-26-2)23-17(24)21-13-3-4-13;1-9-6-10(15(25)19-9)7-11-8-18-24-14(11)22-16(20-12-2-3-12)23-17(24)21-13-4-5-13;1-9-10(7-13(24)18-9)6-11-8-17-23-14(11)20-15(22(2)3)21-16(23)19-12-4-5-12/h3-7,10,12-13,18H,2,8-9,11H2,1H3,(H,24,30)(H2,25,26,27,28);7,9-10,12,15H,2-6,8H2,1H3,(H,21,27)(H2,22,23,24,25);7,9,13H,1,3-6,8H2,2H3,(H,20,25)(H2,18,21,22,23);7-8,12-13H,1-6H2,(H,19,25)(H2,20,21,22,23);6,8,12H,1,4-5,7H2,2-3H3,(H,18,24)(H,19,20,21)/b16-10+;13-7+;11-7+;10-7+;10-6+/t13-;10-;;;/m00.../s1.

What are the key properties of (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1785.08 g/mol, XLogP of 9.66, 28 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2,4-bis(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159135168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).