tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C127H116Cl2F3N31O14 — CID 159152680

About tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 159152680) has the molecular formula C127H116Cl2F3N31O14 and a molecular weight of 2428.43 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 159152680
• Molecular Formula: C127H116Cl2F3N31O14
• Molecular Weight: 2428.43 g/mol
• Exact Mass: 2425.86
• IUPAC Name: tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C(N)=O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)N5CCCCC5)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C33H33ClN8O5.C29H26ClN7O3.C22H18F3N5O2.C22H20N6O2.C21H19N5O2/c1-33(2,3)47-32(46)41-12-10-40(11-13-41)31(45)20-6-4-8-24(15-20)37-27-18-26(36-25-9-5-7-23(34)17-25)38-29-22(19-35-42(27)29)14-21-16-28(43)39-30(21)44;30-21-7-5-9-23(15-21)32-24-16-25(33-22-8-4-6-18(13-22)29(40)36-10-2-1-3-11-36)37-27(34-24)20(17-31-37)12-19-14-26(38)35-28(19)39;1-12-7-14(21(31)27-12)8-15-11-26-30-19(28-16-5-6-16)10-18(29-20(15)30)13-3-2-4-17(9-13)32-22(23,24)25;1-12-7-15(22(30)25-12)9-16-11-24-28-19(26-17-5-6-17)10-18(27-21(16)28)13-3-2-4-14(8-13)20(23)29;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);4-9,12-13,15-17,33H,1-3,10-11,14H2,(H,32,34)(H,35,38,39);2-4,8-11,16,28H,1,5-7H2,(H,27,31);2-4,8-11,17,26H,1,5-7H2,(H2,23,29)(H,25,30);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28)/b21-14+;19-12+;14-8+;15-9+;14-8+
• InChIKey: KJMSITFXHPHQOA-HJILMIHISA-N
• XLogP: 19.78
• TPSA: 557.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.43
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

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 tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 159152680) is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(C(N)=O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)N5CCCCC5)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is KJMSITFXHPHQOA-HJILMIHISA-N. The full InChI is InChI=1S/C33H33ClN8O5.C29H26ClN7O3.C22H18F3N5O2.C22H20N6O2.C21H19N5O2/c1-33(2,3)47-32(46)41-12-10-40(11-13-41)31(45)20-6-4-8-24(15-20)37-27-18-26(36-25-9-5-7-23(34)17-25)38-29-22(19-35-42(27)29)14-21-16-28(43)39-30(21)44;30-21-7-5-9-23(15-21)32-24-16-25(33-22-8-4-6-18(13-22)29(40)36-10-2-1-3-11-36)37-27(34-24)20(17-31-37)12-19-14-26(38)35-28(19)39;1-12-7-14(21(31)27-12)8-15-11-26-30-19(28-16-5-6-16)10-18(29-20(15)30)13-3-2-4-17(9-13)32-22(23,24)25;1-12-7-15(22(30)25-12)9-16-11-24-28-19(26-17-5-6-17)10-18(27-21(16)28)13-3-2-4-14(8-13)20(23)29;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);4-9,12-13,15-17,33H,1-3,10-11,14H2,(H,32,34)(H,35,38,39);2-4,8-11,16,28H,1,5-7H2,(H,27,31);2-4,8-11,17,26H,1,5-7H2,(H2,23,29)(H,25,30);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28)/b21-14+;19-12+;14-8+;15-9+;14-8+.

What are the key properties of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2428.43 g/mol, XLogP of 19.78, 26 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperidine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide;(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 159152680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).