(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C25H26ClN7O4 — CID 58314403

About (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314403) has the molecular formula C25H26ClN7O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314403
• Molecular Formula: C25H26ClN7O4
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.17
• IUPAC Name: (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CC(O)C(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
• InChI: InChI=1S/C25H26ClN7O4/c1-14(34)25(37)32-7-5-18(6-8-32)29-21-12-20(28-19-4-2-3-17(26)11-19)30-23-16(13-27-33(21)23)9-15-10-22(35)31-24(15)36/h2-4,9,11-14,18,29,34H,5-8,10H2,1H3,(H,28,30)(H,31,35,36)/b15-9+
• InChIKey: LOMSHLOJCQDZQT-OQLLNIDSSA-N
• XLogP: 2.34
• TPSA: 140.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
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-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314403) is (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(O)C(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.

What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is LOMSHLOJCQDZQT-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H26ClN7O4/c1-14(34)25(37)32-7-5-18(6-8-32)29-21-12-20(28-19-4-2-3-17(26)11-19)30-23-16(13-27-33(21)23)9-15-10-22(35)31-24(15)36/h2-4,9,11-14,18,29,34H,5-8,10H2,1H3,(H,28,30)(H,31,35,36)/b15-9+.

What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 523.98 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).