[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate

C24H22ClFN6O5 — CID 67051494

About [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate

[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate (PubChem CID 67051494) has the molecular formula C24H22ClFN6O5 and a molecular weight of 528.93 g/mol. Its IUPAC name is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate.

Molecular Properties

• Compound Name: [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate
• PubChem CID: 67051494
• Molecular Formula: C24H22ClFN6O5
• Molecular Weight: 528.93 g/mol
• Exact Mass: 528.13
• IUPAC Name: [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate
• SMILES: CCOC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C24H22ClFN6O5/c1-2-36-24(35)37-12-31-21(33)8-13(23(31)34)7-14-11-27-32-20(28-16-4-5-16)10-19(30-22(14)32)29-18-9-15(25)3-6-17(18)26/h3,6-7,9-11,16,28H,2,4-5,8,12H2,1H3,(H,29,30)
• InChIKey: XKCNLVOMWAWMBS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate?

The IUPAC name of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate (CID 67051494) is [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate.

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

The canonical SMILES for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate is CCOC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate?

The InChIKey is XKCNLVOMWAWMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O5/c1-2-36-24(35)37-12-31-21(33)8-13(23(31)34)7-14-11-27-32-20(28-16-4-5-16)10-19(30-22(14)32)29-18-9-15(25)3-6-17(18)26/h3,6-7,9-11,16,28H,2,4-5,8,12H2,1H3,(H,29,30).

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

[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate has a molecular weight of 528.93 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate is sourced from PubChem (CID 67051494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).