(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C26H28FN7O4 — CID 58315145

About (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315145) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315145
• Molecular Formula: C26H28FN7O4
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCOCC5)cc4F)nc23)C(=O)N1
• InChI: InChI=1S/C26H28FN7O4/c27-20-13-19(38-10-7-33-5-8-37-9-6-33)3-4-21(20)30-22-14-23(29-18-1-2-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h3-4,11,13-15,18,29H,1-2,5-10,12H2,(H,30,31)(H,32,35,36)/b16-11+
• InChIKey: XHPLHQMBRMQVSV-LFIBNONCSA-N
• XLogP: 2.33
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.33
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-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315145) is (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCOCC5)cc4F)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is XHPLHQMBRMQVSV-LFIBNONCSA-N. The full InChI is InChI=1S/C26H28FN7O4/c27-20-13-19(38-10-7-33-5-8-37-9-6-33)3-4-21(20)30-22-14-23(29-18-1-2-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h3-4,11,13-15,18,29H,1-2,5-10,12H2,(H,30,31)(H,32,35,36)/b16-11+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 521.55 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).