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

C26H27ClFN7O4 — CID 58314483

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-amino-3-methylbutanoate

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 58314483) has the molecular formula C26H27ClFN7O4 and a molecular weight of 556.00 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-amino-3-methylbutanoate.

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-amino-3-methylbutanoate
• PubChem CID: 58314483
• Molecular Formula: C26H27ClFN7O4
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.18
• 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-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C26H27ClFN7O4/c1-13(2)23(29)26(38)39-12-34-22(36)8-14(25(34)37)7-15-11-30-35-21(31-17-4-5-17)10-20(33-24(15)35)32-19-9-16(27)3-6-18(19)28/h3,6-7,9-11,13,17,23,31H,4-5,8,12,29H2,1-2H3,(H,32,33)/b14-7+
• InChIKey: FORNKWLDLUDSPI-VGOFMYFVSA-N
• XLogP: 3.47
• TPSA: 143.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
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 [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate?

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-amino-3-methylbutanoate (CID 58314483) 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-amino-3-methylbutanoate.

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-amino-3-methylbutanoate?

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-amino-3-methylbutanoate is CC(C)C(N)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-amino-3-methylbutanoate?

The InChIKey is FORNKWLDLUDSPI-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H27ClFN7O4/c1-13(2)23(29)26(38)39-12-34-22(36)8-14(25(34)37)7-15-11-30-35-21(31-17-4-5-17)10-20(33-24(15)35)32-19-9-16(27)3-6-18(19)28/h3,6-7,9-11,13,17,23,31H,4-5,8,12,29H2,1-2H3,(H,32,33)/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-amino-3-methylbutanoate?

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 556.00 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 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 2-amino-3-methylbutanoate is sourced from PubChem (CID 58314483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).