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

C25H24ClFN6O4 — CID 58196771

IUPAC[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C25H24ClFN6O4/c1-13(2)25(36)37-12-32-22(34)8-14(24(32)35)7-15-11-28-33-21(29-17-4-5-17)10-20(31-23(15)33)30-19-9-16(26)3-6-18(19)27/h3,6-7,9-11,13,17,29H,4-5,8,12H2,1-2H3,(H,30,31)/b14-7+
InChIKeyYYKYFAVEVNTGEG-VGOFMYFVSA-N
MW526.96 g/mol
LogP4.14
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 2-methylpropanoate

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate (PubChem CID 58196771) has the molecular formula C25H24ClFN6O4 and a molecular weight of 526.96 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 2-methylpropanoate.

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 2-methylpropanoate
PubChem CID58196771
Molecular FormulaC25H24ClFN6O4
Molecular Weight526.96 g/mol
Exact Mass526.15
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 2-methylpropanoate
SMILESCC(C)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C25H24ClFN6O4/c1-13(2)25(36)37-12-32-22(34)8-14(24(32)35)7-15-11-28-33-21(29-17-4-5-17)10-20(31-23(15)33)30-19-9-16(26)3-6-18(19)27/h3,6-7,9-11,13,17,29H,4-5,8,12H2,1-2H3,(H,30,31)/b14-7+
InChIKeyYYKYFAVEVNTGEG-VGOFMYFVSA-N
XLogP4.14
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-methylpropanoate?
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 2-methylpropanoate (CID 58196771) is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate.
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 2-methylpropanoate?
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 2-methylpropanoate is CC(C)C(=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 2-methylpropanoate?
The InChIKey is YYKYFAVEVNTGEG-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H24ClFN6O4/c1-13(2)25(36)37-12-32-22(34)8-14(24(32)35)7-15-11-28-33-21(29-17-4-5-17)10-20(31-23(15)33)30-19-9-16(26)3-6-18(19)27/h3,6-7,9-11,13,17,29H,4-5,8,12H2,1-2H3,(H,30,31)/b14-7+.
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 2-methylpropanoate?
[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate has a molecular weight of 526.96 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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 2-methylpropanoate is sourced from PubChem (CID 58196771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).