tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

C28H25ClN6O4 — CID 58313729

About tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate

tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (PubChem CID 58313729) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
• PubChem CID: 58313729
• Molecular Formula: C28H25ClN6O4
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.16
• IUPAC Name: tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1
• InChI: InChI=1S/C28H25ClN6O4/c1-28(2,3)39-27(38)16-6-4-8-20(11-16)32-23-14-22(31-21-9-5-7-19(29)13-21)33-25-18(15-30-35(23)25)10-17-12-24(36)34-26(17)37/h4-11,13-15,32H,12H2,1-3H3,(H,31,33)(H,34,36,37)/b17-10+
• InChIKey: SCRLUNXPIMNKSP-LICLKQGHSA-N
• XLogP: 5.26
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?

The IUPAC name of tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate (CID 58313729) is tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate.

What is the SMILES notation for tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?

The canonical SMILES for tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)c1.

What is the InChIKey of tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?

The InChIKey is SCRLUNXPIMNKSP-LICLKQGHSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c1-28(2,3)39-27(38)16-6-4-8-20(11-16)32-23-14-22(31-21-9-5-7-19(29)13-21)33-25-18(15-30-35(23)25)10-17-12-24(36)34-26(17)37/h4-11,13-15,32H,12H2,1-3H3,(H,31,33)(H,34,36,37)/b17-10+.

What are the key properties of tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate?

tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate has a molecular weight of 545.00 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 58313729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).