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

C26H21F2N7O2 — CID 51038852

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

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 51038852) has the molecular formula C26H21F2N7O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 51038852
• Molecular Formula: C26H21F2N7O2
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.17
• IUPAC Name: (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C/c2cnn3ccc(Nc4cc(Nc5ccc(F)c(F)c5)cc(NC5CC5)c4)nc23)C(=O)N1
• InChI: InChI=1S/C26H21F2N7O2/c27-21-4-3-17(12-22(21)28)31-19-9-18(30-16-1-2-16)10-20(11-19)32-23-5-6-35-25(33-23)15(13-29-35)7-14-8-24(36)34-26(14)37/h3-7,9-13,16,30-31H,1-2,8H2,(H,32,33)(H,34,36,37)/b14-7-
• InChIKey: WEAAVEZWLQWMMA-AUWJEWJLSA-N
• XLogP: 4.50
• TPSA: 112.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.50
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-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 51038852) is (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C/c2cnn3ccc(Nc4cc(Nc5ccc(F)c(F)c5)cc(NC5CC5)c4)nc23)C(=O)N1.

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

The InChIKey is WEAAVEZWLQWMMA-AUWJEWJLSA-N. The full InChI is InChI=1S/C26H21F2N7O2/c27-21-4-3-17(12-22(21)28)31-19-9-18(30-16-1-2-16)10-20(11-19)32-23-5-6-35-25(33-23)15(13-29-35)7-14-8-24(36)34-26(14)37/h3-7,9-13,16,30-31H,1-2,8H2,(H,32,33)(H,34,36,37)/b14-7-.

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

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 501.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 51038852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).