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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide

C104H99Cl2N29O12 — CID 157152152

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide (PubChem CID 157152152) has the molecular formula C104H99Cl2N29O12 and a molecular weight of 2018.03 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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide.

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide
• PubChem CID: 157152152
• Molecular Formula: C104H99Cl2N29O12
• Molecular Weight: 2018.03 g/mol
• Exact Mass: 2015.74
• 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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C(N)=O)cc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4O)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)N5CCNCC5)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C33H33ClN8O5.C28H25ClN8O3.C22H21N7O2.C21H20N6O2/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;29-20-4-2-6-22(14-20)32-23-15-24(33-21-5-1-3-17(12-21)28(40)36-9-7-30-8-10-36)37-26(34-23)19(16-31-37)11-18-13-25(38)35-27(18)39;1-12-8-14(22(31)25-12)9-15-11-24-29-19(27-17-6-7-17)10-18(28-21(15)29)26-16-4-2-13(3-5-16)20(23)30;1-12-8-13(21(29)23-12)9-14-11-22-27-19(24-15-6-7-15)10-18(26-20(14)27)25-16-4-2-3-5-17(16)28/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);1-6,11-12,14-16,30,33H,7-10,13H2,(H,32,34)(H,35,38,39);2-5,9-11,17,27H,1,6-8H2,(H2,23,30)(H,25,31)(H,26,28);2-5,9-11,15,24,28H,1,6-8H2,(H,23,29)(H,25,26)/b21-14+;18-11+;14-9+;13-9+
• InChIKey: ALJPDGVEFNQSKT-NDZZQRPTSA-N
• XLogP: 14.07
• TPSA: 513.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.03
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide?

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide (CID 157152152) 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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide.

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide?

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(C(N)=O)cc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4O)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)N5CCNCC5)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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide?

The InChIKey is ALJPDGVEFNQSKT-NDZZQRPTSA-N. The full InChI is InChI=1S/C33H33ClN8O5.C28H25ClN8O3.C22H21N7O2.C21H20N6O2/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;29-20-4-2-6-22(14-20)32-23-15-24(33-21-5-1-3-17(12-21)28(40)36-9-7-30-8-10-36)37-26(34-23)19(16-31-37)11-18-13-25(38)35-27(18)39;1-12-8-14(22(31)25-12)9-15-11-24-29-19(27-17-6-7-17)10-18(28-21(15)29)26-16-4-2-13(3-5-16)20(23)30;1-12-8-13(21(29)23-12)9-14-11-22-27-19(24-15-6-7-15)10-18(26-20(14)27)25-16-4-2-3-5-17(16)28/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);1-6,11-12,14-16,30,33H,7-10,13H2,(H,32,34)(H,35,38,39);2-5,9-11,17,27H,1,6-8H2,(H2,23,30)(H,25,31)(H,26,28);2-5,9-11,15,24,28H,1,6-8H2,(H,23,29)(H,25,26)/b21-14+;18-11+;14-9+;13-9+.

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide?

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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide has a molecular weight of 2018.03 g/mol, XLogP of 14.07, 23 rotatable bonds, 15 hydrogen bond donors, and 33 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-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide is sourced from PubChem (CID 157152152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).