(4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C91H87Cl2N31O5 — CID 161396429

About (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 161396429) has the molecular formula C91H87Cl2N31O5 and a molecular weight of 1765.81 g/mol. Its IUPAC name is (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 161396429
• Molecular Formula: C91H87Cl2N31O5
• Molecular Weight: 1765.81 g/mol
• Exact Mass: 1763.69
• IUPAC Name: (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Oc3ccc(C#N)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc12
• InChI: InChI=1S/C26H25N9O.C23H26N8O.C21H16ClN7O2.C21H20ClN7O/c1-18-19(16-23(36)29-18)15-20-17-28-35-24(20)31-25(32-26(35)30-21-7-3-2-4-8-21)34-13-11-33(12-14-34)22-9-5-6-10-27-22;1-16-17(14-20(32)25-16)13-18-15-24-31-21(18)27-22(30-10-6-9-29(2)11-12-30)28-23(31)26-19-7-4-3-5-8-19;1-11-13(7-18(30)25-11)6-14-10-24-29-19(14)27-21(28-20(29)26-15-3-4-15)31-16-5-2-12(9-23)17(22)8-16;1-11-3-4-15(22)9-17(11)26-20-27-19-14(7-13-8-18(30)24-12(13)2)10-23-29(19)21(28-20)25-16-5-6-16/h2-10,15,17H,1,11-14,16H2,(H,29,36)(H,30,31,32);3-5,7-8,13,15H,1,6,9-12,14H2,2H3,(H,25,32)(H,26,27,28);2,5-6,8,10,15H,1,3-4,7H2,(H,25,30)(H,26,27,28);3-4,7,9-10,16H,2,5-6,8H2,1H3,(H,24,30)(H2,25,26,27,28)/b19-15+;17-13+;13-6+;13-7+
• InChIKey: VTQVNKXNCZZQRY-ZNHDJEKASA-N
• XLogP: 12.69
• TPSA: 407.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.81
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 161396429) is (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)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-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Oc3ccc(C#N)c(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(c4ccccn4)CC3)nc12.

What is the InChIKey of (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is VTQVNKXNCZZQRY-ZNHDJEKASA-N. The full InChI is InChI=1S/C26H25N9O.C23H26N8O.C21H16ClN7O2.C21H20ClN7O/c1-18-19(16-23(36)29-18)15-20-17-28-35-24(20)31-25(32-26(35)30-21-7-3-2-4-8-21)34-13-11-33(12-14-34)22-9-5-6-10-27-22;1-16-17(14-20(32)25-16)13-18-15-24-31-21(18)27-22(30-10-6-9-29(2)11-12-30)28-23(31)26-19-7-4-3-5-8-19;1-11-13(7-18(30)25-11)6-14-10-24-29-19(14)27-21(28-20(29)26-15-3-4-15)31-16-5-2-12(9-23)17(22)8-16;1-11-3-4-15(22)9-17(11)26-20-27-19-14(7-13-8-18(30)24-12(13)2)10-23-29(19)21(28-20)25-16-5-6-16/h2-10,15,17H,1,11-14,16H2,(H,29,36)(H,30,31,32);3-5,7-8,13,15H,1,6,9-12,14H2,2H3,(H,25,32)(H,26,27,28);2,5-6,8,10,15H,1,3-4,7H2,(H,25,30)(H,26,27,28);3-4,7,9-10,16H,2,5-6,8H2,1H3,(H,24,30)(H2,25,26,27,28)/b19-15+;17-13+;13-6+;13-7+.

What are the key properties of (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1765.81 g/mol, XLogP of 12.69, 19 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-anilino-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-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(4E)-4-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 161396429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).