4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate

C33H30ClFN6O6 — CID 58196819

About 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate

4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate (PubChem CID 58196819) has the molecular formula C33H30ClFN6O6 and a molecular weight of 661.09 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate
• PubChem CID: 58196819
• Molecular Formula: C33H30ClFN6O6
• Molecular Weight: 661.09 g/mol
• Exact Mass: 660.19
• IUPAC Name: 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate
• SMILES: CC(CC(=O)OCc1ccccc1)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C33H30ClFN6O6/c1-19(11-30(43)46-17-20-5-3-2-4-6-20)33(45)47-18-40-29(42)13-21(32(40)44)12-22-16-36-41-28(37-24-8-9-24)15-27(39-31(22)41)38-26-14-23(34)7-10-25(26)35/h2-7,10,12,14-16,19,24,37H,8-9,11,13,17-18H2,1H3,(H,38,39)/b21-12+
• InChIKey: YFNCYZYRBNLWAW-CIAFOILYSA-N
• XLogP: 5.25
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate?

The IUPAC name of 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate (CID 58196819) is 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate.

What is the SMILES notation for 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate?

The canonical SMILES for 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate is CC(CC(=O)OCc1ccccc1)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate?

The InChIKey is YFNCYZYRBNLWAW-CIAFOILYSA-N. The full InChI is InChI=1S/C33H30ClFN6O6/c1-19(11-30(43)46-17-20-5-3-2-4-6-20)33(45)47-18-40-29(42)13-21(32(40)44)12-22-16-36-41-28(37-24-8-9-24)15-27(39-31(22)41)38-26-14-23(34)7-10-25(26)35/h2-7,10,12,14-16,19,24,37H,8-9,11,13,17-18H2,1H3,(H,38,39)/b21-12+.

What are the key properties of 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate?

4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate has a molecular weight of 661.09 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl] 2-methylbutanedioate is sourced from PubChem (CID 58196819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).