(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

C54H46Cl2N14O7 — CID 159076978

About (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 159076978) has the molecular formula C54H46Cl2N14O7 and a molecular weight of 1073.96 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
• PubChem CID: 159076978
• Molecular Formula: C54H46Cl2N14O7
• Molecular Weight: 1073.96 g/mol
• Exact Mass: 1072.31
• IUPAC Name: (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
• SMILES: CN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
• InChI: InChI=1S/C30H29ClN8O3.C24H17ClN6O4/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41;25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41);1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b19-11+;14-7+
• InChIKey: KAJISLXYMWPTFD-FYURRKPXSA-N
• XLogP: 8.07
• TPSA: 261.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.96
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?

The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (CID 159076978) is (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.

What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?

The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is CN(C)C1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)C1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?

The InChIKey is KAJISLXYMWPTFD-FYURRKPXSA-N. The full InChI is InChI=1S/C30H29ClN8O3.C24H17ClN6O4/c1-37(2)24-9-10-38(17-24)30(42)18-5-3-7-22(12-18)34-26-15-25(33-23-8-4-6-21(31)14-23)35-28-20(16-32-39(26)28)11-19-13-27(40)36-29(19)41;25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h3-8,11-12,14-16,24,34H,9-10,13,17H2,1-2H3,(H,33,35)(H,36,40,41);1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b19-11+;14-7+.

What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?

(3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 1073.96 g/mol, XLogP of 8.07, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(3-chloroanilino)-7-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 159076978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).