(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C106H94Cl2F2N38O11 — CID 158937258

About (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158937258) has the molecular formula C106H94Cl2F2N38O11 and a molecular weight of 2185.07 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158937258
• Molecular Formula: C106H94Cl2F2N38O11
• Molecular Weight: 2185.07 g/mol
• Exact Mass: 2182.73
• IUPAC Name: (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.Cc1ccc(Cl)cc1Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.N#Cc1ccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(F)ccc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C25H23N9O2.C22H24N8O2.C20H14ClN7O3.C20H18ClN7O2.C19H15F2N7O2/c35-21-15-17(23(36)29-21)14-18-16-27-34-22(18)30-24(31-25(34)28-19-6-2-1-3-7-19)33-12-10-32(11-13-33)20-8-4-5-9-26-20;1-28-8-5-9-29(11-10-28)21-26-19-16(12-15-13-18(31)25-20(15)32)14-23-30(19)22(27-21)24-17-6-3-2-4-7-17;21-15-7-14(4-1-10(15)8-22)31-20-26-17-12(5-11-6-16(29)25-18(11)30)9-23-28(17)19(27-20)24-13-2-3-13;1-10-2-3-13(21)8-15(10)24-19-26-17-12(6-11-7-16(29)25-18(11)30)9-22-28(17)20(27-19)23-14-4-5-14;20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1-9,14,16H,10-13,15H2,(H,28,30,31)(H,29,35,36);2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,24,26,27)(H,25,31,32);1,4-5,7,9,13H,2-3,6H2,(H,24,26,27)(H,25,29,30);2-3,6,8-9,14H,4-5,7H2,1H3,(H,25,29,30)(H2,23,24,26,27);1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b17-14+;15-12+;11-5+;11-6+;9-5+
• InChIKey: JJUNWHWVBJGHCU-RTNWGYPESA-N
• XLogP: 10.89
• TPSA: 589.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.07
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

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-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 158937258) is (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.Cc1ccc(Cl)cc1Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.N#Cc1ccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(F)ccc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1.

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

The InChIKey is JJUNWHWVBJGHCU-RTNWGYPESA-N. The full InChI is InChI=1S/C25H23N9O2.C22H24N8O2.C20H14ClN7O3.C20H18ClN7O2.C19H15F2N7O2/c35-21-15-17(23(36)29-21)14-18-16-27-34-22(18)30-24(31-25(34)28-19-6-2-1-3-7-19)33-12-10-32(11-13-33)20-8-4-5-9-26-20;1-28-8-5-9-29(11-10-28)21-26-19-16(12-15-13-18(31)25-20(15)32)14-23-30(19)22(27-21)24-17-6-3-2-4-7-17;21-15-7-14(4-1-10(15)8-22)31-20-26-17-12(5-11-6-16(29)25-18(11)30)9-23-28(17)19(27-20)24-13-2-3-13;1-10-2-3-13(21)8-15(10)24-19-26-17-12(6-11-7-16(29)25-18(11)30)9-22-28(17)20(27-19)23-14-4-5-14;20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1-9,14,16H,10-13,15H2,(H,28,30,31)(H,29,35,36);2-4,6-7,12,14H,5,8-11,13H2,1H3,(H,24,26,27)(H,25,31,32);1,4-5,7,9,13H,2-3,6H2,(H,24,26,27)(H,25,29,30);2-3,6,8-9,14H,4-5,7H2,1H3,(H,25,29,30)(H2,23,24,26,27);1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b17-14+;15-12+;11-5+;11-6+;9-5+.

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

(3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 2185.07 g/mol, XLogP of 10.89, 24 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-anilino-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-chloro-4-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxybenzonitrile;(3E)-3-[[2-(5-chloro-2-methylanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158937258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).