[(3E)-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 58196497

IUPAC[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=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)/b13-7+
InChIKeyXKCNLVOMWAWMBS-NTUHNPAUSA-N
MW528.93 g/mol
LogP4.11
Rot. Bonds8

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

[(3E)-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 58196497) has the molecular formula C24H22ClFN6O5 and a molecular weight of 528.93 g/mol. Its IUPAC name is [(3E)-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[(3E)-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 CID58196497
Molecular FormulaC24H22ClFN6O5
Molecular Weight528.93 g/mol
Exact Mass528.13
IUPAC Name[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate
SMILESCCOC(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=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)/b13-7+
InChIKeyXKCNLVOMWAWMBS-NTUHNPAUSA-N
XLogP4.11
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-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 [(3E)-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 58196497) is [(3E)-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 [(3E)-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 [(3E)-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)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.
What is the InChIKey of [(3E)-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-NTUHNPAUSA-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)/b13-7+.
What are the key properties of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl ethyl carbonate?
[(3E)-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 [(3E)-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 58196497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).