(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C25H28N8O3 — CID 58196688

IUPAC(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCC(N5CCOCC5)CC4)nc23)C(=O)N1
InChIInChI=1S/C25H28N8O3/c34-21-15-17(23(35)28-21)14-18-16-26-33-22(18)29-24(30-25(33)27-19-4-2-1-3-5-19)32-8-6-20(7-9-32)31-10-12-36-13-11-31/h1-5,14,16,20H,6-13,15H2,(H,27,29,30)(H,28,34,35)/b17-14+
InChIKeyJLLHIFBHPROKJQ-SAPNQHFASA-N
MW488.55 g/mol
LogP1.60
Rot. Bonds5

About (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196688) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196688
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCC(N5CCOCC5)CC4)nc23)C(=O)N1
InChIInChI=1S/C25H28N8O3/c34-21-15-17(23(35)28-21)14-18-16-26-33-22(18)29-24(30-25(33)27-19-4-2-1-3-5-19)32-8-6-20(7-9-32)31-10-12-36-13-11-31/h1-5,14,16,20H,6-13,15H2,(H,27,29,30)(H,28,34,35)/b17-14+
InChIKeyJLLHIFBHPROKJQ-SAPNQHFASA-N
XLogP1.60
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196688) is (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(N4CCC(N5CCOCC5)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JLLHIFBHPROKJQ-SAPNQHFASA-N. The full InChI is InChI=1S/C25H28N8O3/c34-21-15-17(23(35)28-21)14-18-16-26-33-22(18)29-24(30-25(33)27-19-4-2-1-3-5-19)32-8-6-20(7-9-32)31-10-12-36-13-11-31/h1-5,14,16,20H,6-13,15H2,(H,27,29,30)(H,28,34,35)/b17-14+.
What are the key properties of (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 488.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).