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

C26H28ClN7O3 — CID 58314123

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

(3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314123) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314123
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(OCCN5CCCC5)c4Cl)nc23)C(=O)N1
• InChI: InChI=1S/C26H28ClN7O3/c27-24-19(4-3-5-20(24)37-11-10-33-8-1-2-9-33)30-21-14-22(29-18-6-7-18)34-25(31-21)17(15-28-34)12-16-13-23(35)32-26(16)36/h3-5,12,14-15,18,29H,1-2,6-11,13H2,(H,30,31)(H,32,35,36)/b16-12+
• InChIKey: ZJWOCNQZBWMIRR-FOWTUZBSSA-N
• XLogP: 3.61
• TPSA: 112.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	3.61
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-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314123) is (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(OCCN5CCCC5)c4Cl)nc23)C(=O)N1.

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

The InChIKey is ZJWOCNQZBWMIRR-FOWTUZBSSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c27-24-19(4-3-5-20(24)37-11-10-33-8-1-2-9-33)30-21-14-22(29-18-6-7-18)34-25(31-21)17(15-28-34)12-16-13-23(35)32-26(16)36/h3-5,12,14-15,18,29H,1-2,6-11,13H2,(H,30,31)(H,32,35,36)/b16-12+.

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

(3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 522.01 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).