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

C21H18ClFN6O3 — CID 58196610

IUPAC(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO
InChIInChI=1S/C21H18ClFN6O3/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(31)28(10-30)21(11)32/h1,4-5,7-9,14,25,30H,2-3,6,10H2,(H,26,27)/b11-5+
InChIKeyWVOYYQVGQRJBOO-VZUCSPMQSA-N
MW456.87 g/mol
LogP2.93
Rot. Bonds6

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

(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione (PubChem CID 58196610) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione
PubChem CID58196610
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO
InChIInChI=1S/C21H18ClFN6O3/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(31)28(10-30)21(11)32/h1,4-5,7-9,14,25,30H,2-3,6,10H2,(H,26,27)/b11-5+
InChIKeyWVOYYQVGQRJBOO-VZUCSPMQSA-N
XLogP2.93
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione (CID 58196610) is (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1CO.
What is the InChIKey of (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione?
The InChIKey is WVOYYQVGQRJBOO-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c22-13-1-4-15(23)16(7-13)26-17-8-18(25-14-2-3-14)29-20(27-17)12(9-24-29)5-11-6-19(31)28(10-30)21(11)32/h1,4-5,7-9,14,25,30H,2-3,6,10H2,(H,26,27)/b11-5+.
What are the key properties of (3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione?
(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione has a molecular weight of 456.87 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-(hydroxymethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 58196610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).