(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione

C21H19FN6O2 — CID 58314272

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)C1=O
InChIInChI=1S/C21H19FN6O2/c1-27-19(29)9-12(21(27)30)8-13-11-23-28-18(24-14-6-7-14)10-17(26-20(13)28)25-16-5-3-2-4-15(16)22/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H,25,26)/b12-8+
InChIKeyDYLRQOXGOJOQNH-XYOKQWHBSA-N
MW406.42 g/mol
LogP2.96
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione (PubChem CID 58314272) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione
PubChem CID58314272
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)C1=O
InChIInChI=1S/C21H19FN6O2/c1-27-19(29)9-12(21(27)30)8-13-11-23-28-18(24-14-6-7-14)10-17(26-20(13)28)25-16-5-3-2-4-15(16)22/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H,25,26)/b12-8+
InChIKeyDYLRQOXGOJOQNH-XYOKQWHBSA-N
XLogP2.96
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione (CID 58314272) is (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)C1=O.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione?
The InChIKey is DYLRQOXGOJOQNH-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-27-19(29)9-12(21(27)30)8-13-11-23-28-18(24-14-6-7-14)10-17(26-20(13)28)25-16-5-3-2-4-15(16)22/h2-5,8,10-11,14,24H,6-7,9H2,1H3,(H,25,26)/b12-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione has a molecular weight of 406.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 58314272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).