(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H23ClFN7O2 — CID 51036903

About (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 51036903) has the molecular formula C27H23ClFN7O2 and a molecular weight of 531.98 g/mol. Its IUPAC name is (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 51036903
• Molecular Formula: C27H23ClFN7O2
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.16
• IUPAC Name: (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C/c2cnn3ccc(Nc4cc(NCc5ccc(F)cc5Cl)cc(NC5CC5)c4)nc23)C(=O)N1
• InChI: InChI=1S/C27H23ClFN7O2/c28-23-9-18(29)2-1-15(23)13-30-20-10-21(32-19-3-4-19)12-22(11-20)33-24-5-6-36-26(34-24)17(14-31-36)7-16-8-25(37)35-27(16)38/h1-2,5-7,9-12,14,19,30,32H,3-4,8,13H2,(H,33,34)(H,35,37,38)/b16-7-
• InChIKey: BPKLWBGWBXZODR-APSNUPSMSA-N
• XLogP: 4.88
• TPSA: 112.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 51036903) is (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C/c2cnn3ccc(Nc4cc(NCc5ccc(F)cc5Cl)cc(NC5CC5)c4)nc23)C(=O)N1.

What is the InChIKey of (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is BPKLWBGWBXZODR-APSNUPSMSA-N. The full InChI is InChI=1S/C27H23ClFN7O2/c28-23-9-18(29)2-1-15(23)13-30-20-10-21(32-19-3-4-19)12-22(11-20)33-24-5-6-36-26(34-24)17(14-31-36)7-16-8-25(37)35-27(16)38/h1-2,5-7,9-12,14,19,30,32H,3-4,8,13H2,(H,33,34)(H,35,37,38)/b16-7-.

What are the key properties of (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 531.98 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 51036903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).