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

C26H27FN8O3 — CID 58314853

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

(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314853) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314853
• Molecular Formula: C26H27FN8O3
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.22
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CN1CCN(C(=O)c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c(F)c2)CC1
• InChI: InChI=1S/C26H27FN8O3/c1-33-6-8-34(9-7-33)26(38)15-2-5-20(19(27)11-15)30-21-13-22(29-18-3-4-18)35-24(31-21)17(14-28-35)10-16-12-23(36)32-25(16)37/h2,5,10-11,13-14,18,29H,3-4,6-9,12H2,1H3,(H,30,31)(H,32,36,37)/b16-10+
• InChIKey: PRKJVWALEBFVJX-MHWRWJLKSA-N
• XLogP: 2.00
• TPSA: 123.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314853) is (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)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-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN1CCN(C(=O)c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c(F)c2)CC1.

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

The InChIKey is PRKJVWALEBFVJX-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-33-6-8-34(9-7-33)26(38)15-2-5-20(19(27)11-15)30-21-13-22(29-18-3-4-18)35-24(31-21)17(14-28-35)10-16-12-23(36)32-25(16)37/h2,5,10-11,13-14,18,29H,3-4,6-9,12H2,1H3,(H,30,31)(H,32,36,37)/b16-10+.

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

(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 518.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).